865
概要
| 表記: | 7-[2-(1H-imidazol-1-yl)-4-methylpyridin-3-yl]-3-[3-(naphthalen-1-yloxy)propyl]-1-[2-oxo-2-(piperazin-1-yl)ethyl]-1H-indole-2-carboxylic acid |
| 組成式: | C37 H36 N6 O4 |
| 電荷: | 0 |
| 化学式量: | 628.72 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 | 7-[2-(1H-imidazol-1-yl)-4-methylpyridin-3-yl]-3-[3-(naphthalen-1-yloxy)propyl]-1-[2-oxo-2-(piperazin-1-yl)ethyl]-1H-indole-2-carboxylic acid |
| OpenEye OEToolkits | 1.9.2 | 7-(2-imidazol-1-yl-4-methyl-pyridin-3-yl)-3-(3-naphthalen-1-yloxypropyl)-1-(2-oxidanylidene-2-piperazin-1-yl-ethyl)indole-2-carboxylic 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 | 12.01 | O=C(N1CCNCC1)Cn5c4c(c3c(ccnc3n2ccnc2)C)cccc4c(c5C(=O)O)CCCOc7c6ccccc6ccc7 |
| InChI | InChI | 1.03 | InChI=1S/C37H36N6O4/c1-25-14-15-40-36(42-21-18-39-24-42)33(25)30-11-5-10-28-29(12-6-22-47-31-13-4-8-26-7-2-3-9-27(26)31)35(37(45)46)43(34(28)30)23-32(44)41-19-16-38-17-20-41/h2-5,7-11,13-15,18,21,24,38H,6,12,16-17,19-20,22-23H2,1H3,(H,45,46) |
| InChIKey | InChI | 1.03 | ZZKICOFWGKKSRR-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1ccnc(n2ccnc2)c1c3cccc4c(CCCOc5cccc6ccccc56)c(n(CC(=O)N7CCNCC7)c34)C(O)=O |
| SMILES | CACTVS | 3.385 | Cc1ccnc(n2ccnc2)c1c3cccc4c(CCCOc5cccc6ccccc56)c(n(CC(=O)N7CCNCC7)c34)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | Cc1ccnc(c1c2cccc3c2n(c(c3CCCOc4cccc5c4cccc5)C(=O)O)CC(=O)N6CCNCC6)n7ccnc7 |
| SMILES | OpenEye OEToolkits | 1.9.2 | Cc1ccnc(c1c2cccc3c2n(c(c3CCCOc4cccc5c4cccc5)C(=O)O)CC(=O)N6CCNCC6)n7ccnc7 |
