9S3
Summary
| Name: | 1-[(2S,4R)-2-methyl-4-(phenylamino)-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydroquinolin-1(2H)-yl]ethanone |
| Formula: | C30 H35 N3 O |
| Formal charge: | 0 |
| Formula weight: | 453.618 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1-[(2S,4R)-2-methyl-4-(phenylamino)-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydroquinolin-1(2H)-yl]ethanone |
| OpenEye OEToolkits | 1.7.6 | 1-[(2S,4R)-2-methyl-4-phenylazanyl-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(N3c1ccc(cc1C(Nc2ccccc2)CC3C)c4ccc(cc4)CN5CCCCC5)C |
| InChI | InChI | 1.03 | InChI=1S/C30H35N3O/c1-22-19-29(31-27-9-5-3-6-10-27)28-20-26(15-16-30(28)33(22)23(2)34)25-13-11-24(12-14-25)21-32-17-7-4-8-18-32/h3,5-6,9-16,20,22,29,31H,4,7-8,17-19,21H2,1-2H3/t22-,29+/m0/s1 |
| InChIKey | InChI | 1.03 | HHLPOWRWLBEWKR-PZGXJGMVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H]1C[C@@H](Nc2ccccc2)c3cc(ccc3N1C(C)=O)c4ccc(CN5CCCCC5)cc4 |
| SMILES | CACTVS | 3.385 | C[CH]1C[CH](Nc2ccccc2)c3cc(ccc3N1C(C)=O)c4ccc(CN5CCCCC5)cc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@H]1C[C@H](c2cc(ccc2N1C(=O)C)c3ccc(cc3)CN4CCCCC4)Nc5ccccc5 |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC1CC(c2cc(ccc2N1C(=O)C)c3ccc(cc3)CN4CCCCC4)Nc5ccccc5 |
