X2C
概要
| 表記: | 4-methyl-6-{[(3R,4R)-4-(2-{[(1R,2S)-2-(3-methylphenyl)cyclopropyl]amino}ethoxy)pyrrolidin-3-yl]methyl}pyridin-2-amine |
| 組成式: | C23 H32 N4 O |
| 電荷: | 0 |
| 化学式量: | 380.526 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 | 4-methyl-6-{[(3R,4R)-4-(2-{[(1R,2S)-2-(3-methylphenyl)cyclopropyl]amino}ethoxy)pyrrolidin-3-yl]methyl}pyridin-2-amine |
| OpenEye OEToolkits | 1.7.2 | 4-methyl-6-[[(3R,4R)-4-[2-[[(1R,2S)-2-(3-methylphenyl)cyclopropyl]amino]ethoxy]pyrrolidin-3-yl]methyl]pyridin-2-amine |
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(CCNC2CC2c1cccc(c1)C)C3C(CNC3)Cc4nc(N)cc(c4)C |
| SMILES_CANONICAL | CACTVS | 3.370 | Cc1cccc(c1)[C@@H]2C[C@H]2NCCO[C@H]3CNC[C@H]3Cc4cc(C)cc(N)n4 |
| SMILES | CACTVS | 3.370 | Cc1cccc(c1)[CH]2C[CH]2NCCO[CH]3CNC[CH]3Cc4cc(C)cc(N)n4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | Cc1cccc(c1)[C@@H]2C[C@H]2NCCO[C@H]3CNC[C@H]3Cc4cc(cc(n4)N)C |
| SMILES | OpenEye OEToolkits | 1.7.2 | Cc1cccc(c1)C2CC2NCCOC3CNCC3Cc4cc(cc(n4)N)C |
| InChI | InChI | 1.03 | InChI=1S/C23H32N4O/c1-15-4-3-5-17(8-15)20-12-21(20)26-6-7-28-22-14-25-13-18(22)11-19-9-16(2)10-23(24)27-19/h3-5,8-10,18,20-22,25-26H,6-7,11-14H2,1-2H3,(H2,24,27)/t18-,20+,21-,22+/m1/s1 |
| InChIKey | InChI | 1.03 | AMEMBWOWTMXVHT-ZDFPQIBNSA-N |
