592
概要
| 表記: | N-benzyl-6-[(3-endo)-3-{[(3-methoxy-2-methylphenyl)carbonyl]amino}-8-azabicyclo[3.2.1]oct-8-yl]pyridine-3-carboxamide |
| 組成式: | C29 H32 N4 O3 |
| 電荷: | 0 |
| 化学式量: | 484.589 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 | N-benzyl-6-{(3-endo)-3-[(3-methoxy-2-methylbenzoyl)amino]-8-azabicyclo[3.2.1]oct-8-yl}pyridine-3-carboxamide |
| OpenEye OEToolkits | 1.9.2 | 6-[(1S,5R)-3-[(3-methoxy-2-methyl-phenyl)carbonylamino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(phenylmethyl)pyridine-3-carboxamide |
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(NCc1ccccc1)c2ccc(nc2)N3C5CCC3CC(NC(=O)c4cccc(OC)c4C)C5 |
| InChI | InChI | 1.03 | InChI=1S/C29H32N4O3/c1-19-25(9-6-10-26(19)36-2)29(35)32-22-15-23-12-13-24(16-22)33(23)27-14-11-21(18-30-27)28(34)31-17-20-7-4-3-5-8-20/h3-11,14,18,22-24H,12-13,15-17H2,1-2H3,(H,31,34)(H,32,35)/t22-,23+,24- |
| InChIKey | InChI | 1.03 | JXXRMCOYDPMQEY-BKFWDETESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1cccc(C(=O)NC2C[C@@H]3CC[C@H](C2)N3c4ccc(cn4)C(=O)NCc5ccccc5)c1C |
| SMILES | CACTVS | 3.385 | COc1cccc(C(=O)NC2C[CH]3CC[CH](C2)N3c4ccc(cn4)C(=O)NCc5ccccc5)c1C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | Cc1c(cccc1OC)C(=O)NC2C[C@H]3CC[C@@H](C2)N3c4ccc(cn4)C(=O)NCc5ccccc5 |
| SMILES | OpenEye OEToolkits | 1.9.2 | Cc1c(cccc1OC)C(=O)NC2CC3CCC(C2)N3c4ccc(cn4)C(=O)NCc5ccccc5 |
