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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
Names and Synonyms:
Ethyl 7-[6-(Benzoylmethylamino)-5-Methyl-3-Pyridinyl]-1-Cyclopropyl-1,4-Dihydro-8-Methyl-4-Oxo-3-Quinolinecarboxylate
3-Quinolinecarboxylic acid, 7-[6-(benzoylmethylamino)-5-methyl-3-pyridinyl]-1-cyclopropyl-1,4-dihydro-8-methyl-4-oxo-, ethyl ester
Ethyl 7-[6-(benzoylmethylamino)-5-methyl-3-pyridinyl]-1-cyclopropyl-1,4-dihydro-8-methyl-4-oxo-3-quinolinecarboxylate
7-[6-[Benzoyl(methyl)amino]-5-methyl-3-pyridinyl]-1-cyclopropyl-8-methyl-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid ethyl ester
Identifiers:
SMILES:
CCOC(=O)c1cn(C2CC2)c2c(C)c(-c3cnc(N(C)C(=O)c4ccccc4)c(C)c3)ccc2c1=O
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 495.58 g/mol | CAS Common Chemistry |
| 495.5790000000002 g/mol | RDKit | |
| 495.21580640799993 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 |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 81.5 Ų | RDKit |
| LogP | 5.468540000000005 | RDKit |
| Molar Refractivity | 144.3159999999998 | RDKit |
