SN9
概要
| 表記: | 8-METHOXY-1-METHYL-4-(4-(4-(1-METHYLPYRIDINIUM-4-YLAMINO)PHENYLCARBAMOYL)PHENYLAMINO)QUINOLINIUM |
| 別名: | SN8224 |
| 組成式: | C30 H47 N5 O2 |
| 電荷: | 0 |
| 化学式量: | 509.726 Da |
| 分子種別: | NON-POLYMER |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 10.04 | cis-4-[(8-methoxy-1-methyl-1,2-dihydroquinolin-4-yl)amino]-N-{trans-4-[(1-methylpiperidin-4-yl)amino]cyclohexyl}cyclohexanecarboxamide |
| OpenEye OEToolkits | 1.5.0 | 4-[(8-methoxy-1-methyl-2H-quinolin-4-yl)amino]-N-[4-[(1-methylpiperidin-4-yl)amino]cyclohexyl]cyclohexane-1-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 | 10.04 | O=C(NC2CCC(NC1CCN(C)CC1)CC2)C5CCC(NC=4c3cccc(OC)c3N(C)CC=4)CC5 |
| SMILES_CANONICAL | CACTVS | 3.341 | COc1cccc2C(=CCN(C)c12)N[C@@H]3CC[C@@H](CC3)C(=O)N[C@@H]4CC[C@H](CC4)NC5CCN(C)CC5 |
| SMILES | CACTVS | 3.341 | COc1cccc2C(=CCN(C)c12)N[CH]3CC[CH](CC3)C(=O)N[CH]4CC[CH](CC4)NC5CCN(C)CC5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CN1CCC(CC1)NC2CCC(CC2)NC(=O)C3CCC(CC3)NC4=CCN(c5c4cccc5OC)C |
| SMILES | OpenEye OEToolkits | 1.5.0 | CN1CCC(CC1)NC2CCC(CC2)NC(=O)C3CCC(CC3)NC4=CCN(c5c4cccc5OC)C |
| InChI | InChI | 1.03 | InChI=1S/C30H47N5O2/c1-34-18-15-25(16-19-34)31-22-11-13-24(14-12-22)33-30(36)21-7-9-23(10-8-21)32-27-17-20-35(2)29-26(27)5-4-6-28(29)37-3/h4-6,17,21-25,31-32H,7-16,18-20H2,1-3H3,(H,33,36)/t21-,22-,23+,24? |
| InChIKey | InChI | 1.03 | LXOIZJXCTNTVJO-XQINFXQGSA-N |
