92M
概要
| 表記: | 9-cyclopentyl-2-(4-(4-hydroxypiperidin-1-yl)-2-methoxyphenylamino)-5-methyl-8,9-dihydro-5H-pyrimido[4,5-b][1,4]diazepin -6(7H)-one |
| 別名: | 9-cyclopentyl-2-{[4-(4-hydroxypiperidin-1-yl)-2-methoxyphenyl]amino}-5-methyl-5,7,8,9-tetrahydro-6H-pyrimido[4,5-b][1,4 ]diazepin-6-one |
| 組成式: | C25 H34 N6 O3 |
| 電荷: | 0 |
| 化学式量: | 466.576 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 | 9-cyclopentyl-2-{[4-(4-hydroxypiperidin-1-yl)-2-methoxyphenyl]amino}-5-methyl-5,7,8,9-tetrahydro-6H-pyrimido[4,5-b][1,4]diazepin-6-one |
| OpenEye OEToolkits | 1.5.0 | 9-cyclopentyl-2-[[4-(4-hydroxypiperidin-1-yl)-2-methoxy-phenyl]amino]-5-methyl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-6-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 |
| SMILES | ACDLabs | 10.04 | O=C4N(c1c(nc(nc1)Nc3ccc(N2CCC(O)CC2)cc3OC)N(CC4)C5CCCC5)C |
| SMILES_CANONICAL | CACTVS | 3.341 | COc1cc(ccc1Nc2ncc3N(C)C(=O)CCN(C4CCCC4)c3n2)N5CCC(O)CC5 |
| SMILES | CACTVS | 3.341 | COc1cc(ccc1Nc2ncc3N(C)C(=O)CCN(C4CCCC4)c3n2)N5CCC(O)CC5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CN1c2cnc(nc2N(CCC1=O)C3CCCC3)Nc4ccc(cc4OC)N5CCC(CC5)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CN1c2cnc(nc2N(CCC1=O)C3CCCC3)Nc4ccc(cc4OC)N5CCC(CC5)O |
| InChI | InChI | 1.03 | InChI=1S/C25H34N6O3/c1-29-21-16-26-25(28-24(21)31(14-11-23(29)33)17-5-3-4-6-17)27-20-8-7-18(15-22(20)34-2)30-12-9-19(32)10-13-30/h7-8,15-17,19,32H,3-6,9-14H2,1-2H3,(H,26,27,28) |
| InChIKey | InChI | 1.03 | KBILTEUAXWLXKP-UHFFFAOYSA-N |
