7RY
概要
| 表記: | N-[2-({2-[(2-hydroxyethyl)amino]ethyl}amino)quinolin-5-yl]-2-[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]decan-1-yl]acetamide |
| 別名: | antagonist AZ10606120 |
| 組成式: | C25 H34 N4 O2 |
| 電荷: | 0 |
| 化学式量: | 422.563 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 | N-[2-({2-[(2-hydroxyethyl)amino]ethyl}amino)quinolin-5-yl]-2-[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]decan-1-yl]acetamide |
| OpenEye OEToolkits | 2.0.6 | 2-(1-adamantyl)-~{N}-[2-[2-(2-hydroxyethylamino)ethylamino]quinolin-5-yl]ethanamide |
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 | C(Nc5ccc1c(cccc1NC(CC43CC2CC(CC(C2)C3)C4)=O)n5)CNCCO |
| InChI | InChI | 1.03 | InChI=1S/C25H34N4O2/c30-9-8-26-6-7-27-23-5-4-20-21(28-23)2-1-3-22(20)29-24(31)16-25-13-17-10-18(14-25)12-19(11-17)15-25/h1-5,17-19,26,30H,6-16H2,(H,27,28)(H,29,31)/t17-,18+,19-,25- |
| InChIKey | InChI | 1.03 | FQMZXMVHHKXGTM-DXSJEHQWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OCCNCCNc1ccc2c(NC(=O)CC34CC5CC(CC(C5)C3)C4)cccc2n1 |
| SMILES | CACTVS | 3.385 | OCCNCCNc1ccc2c(NC(=O)CC34CC5CC(CC(C5)C3)C4)cccc2n1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1cc2c(ccc(n2)NCCNCCO)c(c1)NC(=O)CC34CC5CC(C3)CC(C5)C4 |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1cc2c(ccc(n2)NCCNCCO)c(c1)NC(=O)CC34CC5CC(C3)CC(C5)C4 |
