A58
概要
| 表記: | 4-(6-{[(4-METHYLCYCLOHEXYL)AMINO]METHYL}-1,4-DIHYDROINDENO[1,2-C]PYRAZOL-3-YL)BENZOIC ACID |
| 組成式: | C25 H27 N3 O2 |
| 電荷: | 0 |
| 化学式量: | 401.501 Da |
| 分子種別: | NON-POLYMER |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 10.04 | 4-(6-{[(cis-4-methylcyclohexyl)amino]methyl}-1,4-dihydroindeno[1,2-c]pyrazol-3-yl)benzoic acid |
| OpenEye OEToolkits | 1.5.0 | 4-[6-[[(4-methylcyclohexyl)amino]methyl]-1,4-dihydroindeno[2,3-d]pyrazol-3-yl]benzoic acid |
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 | 10.04 | O=C(O)c5ccc(c2nnc3c1ccc(cc1Cc23)CNC4CCC(C)CC4)cc5 |
| SMILES_CANONICAL | CACTVS | 3.341 | C[C@@H]1CC[C@@H](CC1)NCc2ccc3c(Cc4c3[nH]nc4c5ccc(cc5)C(O)=O)c2 |
| SMILES | CACTVS | 3.341 | C[CH]1CC[CH](CC1)NCc2ccc3c(Cc4c3[nH]nc4c5ccc(cc5)C(O)=O)c2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC1CCC(CC1)NCc2ccc-3c(c2)Cc4c3[nH]nc4c5ccc(cc5)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC1CCC(CC1)NCc2ccc-3c(c2)Cc4c3[nH]nc4c5ccc(cc5)C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C25H27N3O2/c1-15-2-9-20(10-3-15)26-14-16-4-11-21-19(12-16)13-22-23(27-28-24(21)22)17-5-7-18(8-6-17)25(29)30/h4-8,11-12,15,20,26H,2-3,9-10,13-14H2,1H3,(H,27,28)(H,29,30)/t15-,20+ |
| InChIKey | InChI | 1.03 | MEDLHZCDTXWLOC-GSXCWMCISA-N |
