3RS
概要
| 表記: | (2R)-3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]-N-[(4R)-2,2-dimethyltetrahydro-2H-pyran-4-yl]-2-methylpropanamide |
| 組成式: | C27 H33 N3 O2 |
| 電荷: | 0 |
| 化学式量: | 431.57 Da |
| 分子種別: | NON-POLYMER |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | (2R)-3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]-N-[(4R)-2,2-dimethyltetrahydro-2H-pyran-4-yl]-2-methylpropanamide |
| OpenEye OEToolkits | 1.7.2 | (2R)-3-[2-azanyl-6-(2-methylphenyl)quinolin-3-yl]-N-[(4R)-2,2-dimethyloxan-4-yl]-2-methyl-propanamide |
化合物記述子（線形表記）
| 種別 | プログラム | バージョン | 表記 |
| SMILES | ACDLabs | 12.01 | O=C(NC1CC(OCC1)(C)C)C(C)Cc3cc4cc(c2ccccc2C)ccc4nc3N |
| SMILES_CANONICAL | CACTVS | 3.370 | C[C@H](Cc1cc2cc(ccc2nc1N)c3ccccc3C)C(=O)N[C@@H]4CCOC(C)(C)C4 |
| SMILES | CACTVS | 3.370 | C[CH](Cc1cc2cc(ccc2nc1N)c3ccccc3C)C(=O)N[CH]4CCOC(C)(C)C4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | Cc1ccccc1c2ccc3c(c2)cc(c(n3)N)C[C@@H](C)C(=O)N[C@@H]4CCOC(C4)(C)C |
| SMILES | OpenEye OEToolkits | 1.7.2 | Cc1ccccc1c2ccc3c(c2)cc(c(n3)N)CC(C)C(=O)NC4CCOC(C4)(C)C |
| InChI | InChI | 1.03 | InChI=1S/C27H33N3O2/c1-17-7-5-6-8-23(17)19-9-10-24-20(14-19)15-21(25(28)30-24)13-18(2)26(31)29-22-11-12-32-27(3,4)16-22/h5-10,14-15,18,22H,11-13,16H2,1-4H3,(H2,28,30)(H,29,31)/t18-,22-/m1/s1 |
| InChIKey | InChI | 1.03 | QMSHBBGXSXAGOO-XMSQKQJNSA-N |
