6VL
概要
| 表記: | (4~{S})-4-ethyl-7,7-dimethyl-4-phenyl-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one |
| 組成式: | C20 H23 N3 O |
| 電荷: | 0 |
| 化学式量: | 321.416 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 | 2.0.5 | (4~{S})-4-ethyl-7,7-dimethyl-4-phenyl-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one |
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/C20H23N3O/c1-4-20(13-8-6-5-7-9-13)14-12-21-23-18(14)22-15-10-19(2,3)11-16(24)17(15)20/h5-9,12H,4,10-11H2,1-3H3,(H2,21,22,23)/t20-/m0/s1 |
| InChIKey | InChI | 1.03 | NCKLQXXBRWCYMA-FQEVSTJZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@]1(c2ccccc2)c3c[nH]nc3NC4=C1C(=O)CC(C)(C)C4 |
| SMILES | CACTVS | 3.385 | CC[C]1(c2ccccc2)c3c[nH]nc3NC4=C1C(=O)CC(C)(C)C4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.5 | CC[C@@]1(c2c[nH]nc2NC3=C1C(=O)CC(C3)(C)C)c4ccccc4 |
| SMILES | OpenEye OEToolkits | 2.0.5 | CCC1(c2c[nH]nc2NC3=C1C(=O)CC(C3)(C)C)c4ccccc4 |
