Structure & Deep Data of Repirinast (C20H21NO5)
Identification of Repirinast Chemical Compound
| Chemical Formula | C20H21NO5 |
|---|---|
| Molecular Weight | 355.38444 g/mol |
| IUPAC Name | 3-methylbutyl 7,8-dimethyl-4,5-dioxo-4H,5H,6H-pyrano[3,2-c]quinoline-2-carboxylate |
| SMILES String | CC(C)CCOC(=O)c3cc(=O)c2c(=O)[nH]c1c(C)c(C)ccc1c2o3 |
| InChI | InChI=1S/C20H21NO5/c1-10(2)7-8-25-20(24)15-9-14(22)16-18(26-15)13-6-5-11(3)12(4)17(13)21-19(16)23/h5-6,9-10H,7-8H2,1-4H3,(H,21,23) |
| InChIKey | NFQIAEMCQGTTIR-UHFFFAOYSA-N |
Chemical Structure Description
A chemical structure of a molecule includes the arrangement of atoms and the chemical bonds that hold the atoms together. The repirinast molecule contains a total of 49 bond(s). There are 28 non-H bond(s), 11 multiple bond(s), 5 rotatable bond(s), 5 double bond(s), 6 aromatic bond(s), 3 six-membered ring(s), 2 ten-membered ring(s), 1 ester(s) (aliphatic), 1 secondary amide(s) (aliphatic), 1 ketone(s) (aliphatic), and 1 ether(s) (aliphatic). Images of the chemical structure of repirinast are given below:
The 2D chemical structure image of repirinast is also called skeletal formula, which is the standard notation for organic molecules. The carbon atoms in the chemical structure of repirinast are implied to be located at the corner(s) and hydrogen atoms attached to carbon atoms are not indicated – each carbon atom is considered to be associated with enough hydrogen atoms to provide the carbon atom with four bonds.
The 3D chemical structure image of repirinast is based on the ball-and-stick model which displays both the three-dimensional position of the atoms and the bonds between them. The radius of the spheres is therefore smaller than the rod lengths in order to provide a clearer view of the atoms and bonds throughout the chemical structure model of repirinast. Download structure data file (SDF/MOL) file of this compound.
Interactive 3D Visualization
For a better understanding of the chemical structure, an interactive 3D visualization of repirinast is provided here.
The repirinast molecule shown in the visualization screen can be rotated interactively by keep clicking and moving the mouse button. Mouse wheel zoom is available as well – the size of the repirinast molecule can be increased or decreased by scrolling the mouse wheel.
The information of the atoms, bonds, connectivity and coordinates included in the chemical structure of repirinast can easily be identified by this visualization. By right-clicking the visualization screen, various other options are available including the visualization of van der Waals surface and exporting to an image file.
Search Another Chemical Structure
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Input example for Ethanol:
- Name: ethanol
- CAS #: 64-17-5
- Formula: C2H5OH
- Smiles: CCO
- InChI: InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
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Additional Information for Identifying Repirinast Molecule
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SMILES (Simplified Molecular-Input Line-Entry System) string of repirinast
The SMILES string of repirinast is CC(C)CCOC(=O)c3cc(=O)c2c(=O)[nH]c1c(C)c(C)ccc1c2o3, which can be can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the repirinast.
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Structure Data File (SDF/MOL File) of repirinast
The structure data file (SDF/MOL File) of repirinast is available for download in the SDF page of repirinast, which provides the information about the atoms, bonds, connectivity and coordinates of repirinast. The repirinast structure data file can be imported to most of the cheminformatics software systems and applications.
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Chemical formula of repirinast
The molecular formula of repirinast is available in chemical formula page of repirinast, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.
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Molecular weight of repirinast
The molecular weight of repirinast is available in molecular weight page of repirinast, which is calculated as the sum of the atomic weights of each constituent element multiplied by the number of atoms of that element in the molecular formula.
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Other names (synonyms) or registry numbers of repirinast
The repirinast compound may be called differently depending on the various different situations of industrial applications. Below are the list of the other names (synonyms) of repirinast including the various registry numbers, if available:
- 4H-Pyrano[3,2-c]quinoline-2-carboxylicacid, 5,6-dihydro-7,8-dimethyl-4,5-dioxo-, 3-methylbutyl ester
- 4H-Pyrano(3,2-c)quinoline-2-carboxylic acid, 5,6-dihydro-7,8-dimethyl-4,5-dioxo-,isopentyl ester
- isoamyl 5,6-dihydro-7,8-dimethyl-4,5-dioxo-4H-pyrano(3,2-C)quinoline -2-carboxylate
- 3-methylbutyl 7,8-dimethyl-4,5-dioxo-6H-pyrano[3,2-c]quinoline-2-carboxylate
- isopentyl 7,8-dimethyl-4,5-dioxo-6H-pyrano[3,2-c]quinoline-2-carboxylate
- C-20751
- D01890
- AR-1J2700
- 4K8KA8B61G
- Repirinast (JAN/USAN/INN)
- Romet (TN)
- 4H-Pyrano[3,2-c]quinoline-2-carboxylic acid, 5,6-dihydro-7,8-dimethyl-4,5-dioxo-, 3-methylbutyl Ester
- Repirinast [USAN:INN:JAN]
- 4H-Pyrano(3,2-c)quinoline-2-carboxylic acid, 5,6-dihydro-7,8-dimethyl-4,5-dioxo-, isopentyl ester
- 4H-Pyrano(3,2-c)quinoline-2-carboxylic acid, 5,6-dihydro-7,8-dimethyl-4,5-dioxo-, 3-methylbutyl ester
- Repirinastum
- C20H21NO5
- isopentyl 5,6-dihydro-7,8-dimethyl-4,5-dioxo-4h-pyrano[3,2-c]quinoline-2-carboxylate
- Isopentyl 5,6-dihydro-7,8-dimethyl-4,5-dioxo-4H-pyrano(3,2-c)quinoline-2-carboxylate
- Isoamyl 5,6-dihydro-7,8-dimethyl-4,5-dioxo-4H-pyrano(3,2-c)quinoline-2-carboxylate
- MY 5116
- Isopentyl 7,8-dimethyl-4,5-dioxo-5,6-dihydro-4H-pyrano[3,2-c]quinoline-2-carboxylate
- Repirinastum [INN-Latin]
- 73080-51-0
- Romet
- repirinast
Repirinast Identification Summary Frequently Asked Questions (FAQs)
| What’s the chemical formula of repirinast? |
|---|
| C20H21NO5 |
| How many atoms and what are the elements included the repirinast molecule? |
| 47 atom(s) - 21 Hydrogen atom(s), 20 Carbon atom(s), 1 Nitrogen atom(s), and 5 Oxygen atom(s) |
| How many chemical bonds and what kind of bonds are included the repirinast structure? |
| 49 bond(s) - 28 non-H bond(s), 11 multiple bond(s), 5 rotatable bond(s), 5 double bond(s), 6 aromatic bond(s), 3 six-membered ring(s), 2 ten-membered ring(s), 1 ester(s) (aliphatic), 1 secondary amide(s) (aliphatic), 1 ketone(s) (aliphatic), and 1 ether(s) (aliphatic) |
| What’s the repirinast’s molecular weight? |
| 355.38444 g/mol |
| What’s the SMILES code of repirinast? |
| CC(C)CCOC(=O)c3cc(=O)c2c(=O)[nH]c1c(C)c(C)ccc1c2o3 |
| What’s the InChI string of repirinast? |
| InChI=1S/C20H21NO5/c1-10(2)7-8-25-20(24)15-9-14(22)16-18(26-15)13-6-5-11(3)12(4)17(13)21-19(16)23/h5-6,9-10H,7-8H2,1-4H3,(H,21,23) |
| What’s the InChIKey code of repirinast? |
| NFQIAEMCQGTTIR-UHFFFAOYSA-N |
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The contents of this page can freely be shared if cited as follows:
Source: Chemical Compounds Deep Data Source (CCDDS; https://www.molinstincts.com) based on 41 patented QSQN and QN
technology
commercialized into Mol-Instincts database and ChemRTP, ChemEssen, Inc (2024).