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Molecule
Ethyl 7-[6-(Benzoylmethylamino)-5-Methyl-3-Pyridinyl]-1-Cyclopropyl-1,4-Dihydro-8-Methyl-4-Oxo-3-Quinolinecarboxylate
CAS: 446299-90-7 · C30H29N3O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 446299-90-7
- Molecular Formula
- C30H29N3O4
- Molecular Mass
- 495.58 g/mol
Identifiers
CAS Registry Number
446299-90-7
SMILES
CCOC(=O)c1cn(C2CC2)c2c(C)c(-c3cnc(N(C)C(=O)c4ccccc4)c(C)c3)ccc2c1=O
InChI Key
CMAZMSAFNFXQGQ-UHFFFAOYSA-N
InChI
InChI=1S/C30H29N3O4/c1-5-37-30(36)25-17-33(22-11-12-22)26-19(3)23(13-14-24(26)27(25)34)21-15-18(2)28(31-16-21)32(4)29(35)20-9-7-6-8-10-20/h6-10,13-17,22H,5,11-12H2,1-4H3
Names and Synonyms
- Ethyl 7-[6-(Benzoylmethylamino)-5-Methyl-3-Pyridinyl]-1-Cyclopropyl-1,4-Dihydro-8-Methyl-4-Oxo-3-Quinolinecarboxylate Systematic Name
- 3-Quinolinecarboxylic acid, 7-[6-(benzoylmethylamino)-5-methyl-3-pyridinyl]-1-cyclopropyl-1,4-dihydro-8-methyl-4-oxo-, ethyl ester Synonym
- Ethyl 7-[6-(benzoylmethylamino)-5-methyl-3-pyridinyl]-1-cyclopropyl-1,4-dihydro-8-methyl-4-oxo-3-quinolinecarboxylate Synonym
- 7-[6-[Benzoyl(methyl)amino]-5-methyl-3-pyridinyl]-1-cyclopropyl-8-methyl-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid ethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 495.58 g/mol | CAS Common Chemistry |
| 495.5790000000002 g/mol | RDKit | |
| 495.579 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C1=CN(C=2C(=CC=C(C=3C=NC(=C(C3)C)N(C(=O)C=4C=CC=CC4)C)C2C)C1=O)C5CC5 | CAS Common Chemistry |
| InChI | InChI=1S/C30H29N3O4/c1-5-37-30(36)25-17-33(22-11-12-22)26-19(3)23(13-14-24(26)27(25)34)21-15-18(2)28(31-16-21)32(4)29(35)20-9-7-6-8-10-20/h6-10,13-17,22H,5,11-12H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CMAZMSAFNFXQGQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl 7-[6-(benzoylmethylamino)-5-methyl-3-pyridinyl]-1-cyclopropyl-1,4-dihydro-8-methyl-4-oxo-3-quinolinecarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 37 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| 5 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 81.5 Ų | RDKit |
| 87.81 Ų | chempirical lib | |
| LogP | 5.468540000000005 | RDKit |
| 5.4685 | RDKit | |
| Molar Refractivity | 144.3159999999998 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2667 | RDKit |
| 0.27 | chempirical lib | |
| Exact Mass | 495.21580640799993 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 495.58 g/mol. Edit any field — others recompute live.
