7HT
概要
| 表記: | 1-[3,3-dimethyl-6-(phenylmethyl)-2~{H}-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2~{R},5~{R})-5-methyl-2-[(4-methylpyrazol-1-yl)methyl]piperazin-4-ium-1-yl]ethanone |
| 組成式: | C28 H37 N6 O |
| 電荷: | 1 |
| 化学式量: | 473.633 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-[3,3-dimethyl-6-(phenylmethyl)-2~{H}-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2~{R},5~{R})-5-methyl-2-[(4-methylpyrazol-1-yl)methyl]piperazin-4-ium-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/C28H36N6O/c1-20-12-31-33(15-20)17-24-13-29-21(2)16-32(24)18-27(35)34-19-28(3,4)25-14-30-23(11-26(25)34)10-22-8-6-5-7-9-22/h5-9,11-12,14-15,21,24,29H,10,13,16-19H2,1-4H3/p+1/t21-,24-/m1/s1 |
| InChIKey | InChI | 1.03 | CLHWAAAYYHMVJX-ZJSXRUAMSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H]1CN(CC(=O)N2CC(C)(C)c3cnc(Cc4ccccc4)cc23)[C@H](C[NH2+]1)Cn5cc(C)cn5 |
| SMILES | CACTVS | 3.385 | C[CH]1CN(CC(=O)N2CC(C)(C)c3cnc(Cc4ccccc4)cc23)[CH](C[NH2+]1)Cn5cc(C)cn5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | Cc1cnn(c1)C[C@H]2C[NH2+][C@@H](CN2CC(=O)N3CC(c4c3cc(nc4)Cc5ccccc5)(C)C)C |
| SMILES | OpenEye OEToolkits | 2.0.6 | Cc1cnn(c1)CC2C[NH2+]C(CN2CC(=O)N3CC(c4c3cc(nc4)Cc5ccccc5)(C)C)C |
