J8J
概要
| 表記: | 5-[(5-cyclopropyl-2-oxo-1,2-dihydropyridine-3-carbonyl)amino]-N-(oxetan-3-yl)-2-phenyl-1H-benzimidazole-6-carboxamide |
| 組成式: | C26 H23 N5 O4 |
| 電荷: | 0 |
| 化学式量: | 469.492 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 | 5-[(5-cyclopropyl-2-oxo-1,2-dihydropyridine-3-carbonyl)amino]-N-(oxetan-3-yl)-2-phenyl-1H-benzimidazole-6-carboxamide |
| OpenEye OEToolkits | 2.0.7 | 6-[(5-cyclopropyl-2-oxidanylidene-1~{H}-pyridin-3-yl)carbonylamino]-~{N}-(oxetan-3-yl)-2-phenyl-3~{H}-benzimidazole-5-carboxamide |
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=C(NC1COC1)c1cc2[NH]c(nc2cc1NC(=O)C1=CC(=CNC1=O)C1CC1)c1ccccc1 |
| InChI | InChI | 1.03 | InChI=1S/C26H23N5O4/c32-24-19(8-16(11-27-24)14-6-7-14)26(34)31-20-10-22-21(9-18(20)25(33)28-17-12-35-13-17)29-23(30-22)15-4-2-1-3-5-15/h1-5,8-11,14,17H,6-7,12-13H2,(H,27,32)(H,28,33)(H,29,30)(H,31,34) |
| InChIKey | InChI | 1.03 | BOUOGGRIGQQZCD-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O=C1NC=C(C=C1C(=O)Nc2cc3nc([nH]c3cc2C(=O)NC4COC4)c5ccccc5)C6CC6 |
| SMILES | CACTVS | 3.385 | O=C1NC=C(C=C1C(=O)Nc2cc3nc([nH]c3cc2C(=O)NC4COC4)c5ccccc5)C6CC6 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)c2[nH]c3cc(c(cc3n2)NC(=O)C4=CC(=CNC4=O)C5CC5)C(=O)NC6COC6 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)c2[nH]c3cc(c(cc3n2)NC(=O)C4=CC(=CNC4=O)C5CC5)C(=O)NC6COC6 |
