CXW
概要
| 表記: | 2-({[2-({(3S,4S)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}oxy)ethyl]amino}methyl)phenol |
| 組成式: | C20 H28 N4 O2 |
| 電荷: | 0 |
| 化学式量: | 356.462 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 | 2-({[2-({(3S,4S)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}oxy)ethyl]amino}methyl)phenol |
| OpenEye OEToolkits | 1.7.2 | 2-[[2-[(3S,4S)-4-[(6-azanyl-4-methyl-pyridin-2-yl)methyl]pyrrolidin-3-yl]oxyethylamino]methyl]phenol |
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(CCNCc1ccccc1O)C2C(CNC2)Cc3nc(N)cc(c3)C |
| InChI | InChI | 1.03 | InChI=1S/C20H28N4O2/c1-14-8-17(24-20(21)9-14)10-16-12-23-13-19(16)26-7-6-22-11-15-4-2-3-5-18(15)25/h2-5,8-9,16,19,22-23,25H,6-7,10-13H2,1H3,(H2,21,24)/t16-,19+/m0/s1 |
| InChIKey | InChI | 1.03 | YLQFJYDIDCSGLP-QFBILLFUSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | Cc1cc(N)nc(C[C@H]2CNC[C@H]2OCCNCc3ccccc3O)c1 |
| SMILES | CACTVS | 3.370 | Cc1cc(N)nc(C[CH]2CNC[CH]2OCCNCc3ccccc3O)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | Cc1cc(nc(c1)N)C[C@H]2CNC[C@H]2OCCNCc3ccccc3O |
| SMILES | OpenEye OEToolkits | 1.7.2 | Cc1cc(nc(c1)N)CC2CNCC2OCCNCc3ccccc3O |
