D7B
概要
| 表記: | (S)-1-(2-cyclopropyl-4-(2-(hydroxymethyl)benzyl)-6-(1,2,3,6-tetrahydropyridin-4-yl)-3,4-dihydroquinoxalin-1(2H)-yl)ethanone |
| 組成式: | C26 H31 N3 O2 |
| 電荷: | 0 |
| 化学式量: | 417.543 Da |
| 分子種別: | NON-POLYMER |
化合物名
| プログラム | バージョン | 表記 |
| OpenEye OEToolkits | 2.0.6 | 1-[(2~{S})-2-cyclopropyl-4-[[2-(hydroxymethyl)phenyl]methyl]-6-(1,2,3,6-tetrahydropyridin-4-yl)-2,3-dihydroquinoxalin-1-yl]ethanone |
化合物記述子（線形表記）
| 種別 | プログラム | バージョン | 表記 |
| InChI | InChI | 1.03 | InChI=1S/C26H31N3O2/c1-18(31)29-24-9-8-21(19-10-12-27-13-11-19)14-25(24)28(16-26(29)20-6-7-20)15-22-4-2-3-5-23(22)17-30/h2-5,8-10,14,20,26-27,30H,6-7,11-13,15-17H2,1H3/t26-/m1/s1 |
| InChIKey | InChI | 1.03 | ARWMKZDWGIOCEU-AREMUKBSSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)N1[C@H](CN(Cc2ccccc2CO)c3cc(ccc13)C4=CCNCC4)C5CC5 |
| SMILES | CACTVS | 3.385 | CC(=O)N1[CH](CN(Cc2ccccc2CO)c3cc(ccc13)C4=CCNCC4)C5CC5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC(=O)N1c2ccc(cc2N(C[C@@H]1C3CC3)Cc4ccccc4CO)C5=CCNCC5 |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(=O)N1c2ccc(cc2N(CC1C3CC3)Cc4ccccc4CO)C5=CCNCC5 |
