EW4
概要
| 表記: | [3-(4-amino-6-methyl-1H-imidazo[4,5-c]pyridin-1-yl)-3-methylazetidin-1-yl][1-({1-[(1R)-cyclohept-2-en-1-yl]piperidin-4-yl}methyl)-1H-pyrrol-3-yl]methanone |
| 別名: | MTF9975 |
| 組成式: | C29 H39 N7 O |
| 電荷: | 0 |
| 化学式量: | 501.666 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 | [3-(4-amino-6-methyl-1H-imidazo[4,5-c]pyridin-1-yl)-3-methylazetidin-1-yl][1-({1-[(1R)-cyclohept-2-en-1-yl]piperidin-4-yl}methyl)-1H-pyrrol-3-yl]methanone |
| OpenEye OEToolkits | 2.0.6 | [3-(4-azanyl-6-methyl-imidazo[4,5-c]pyridin-1-yl)-3-methyl-azetidin-1-yl]-[1-[[1-[(1~{R})-cyclohept-2-en-1-yl]piperidin-4-yl]methyl]pyrrol-3-yl]methanone |
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 | c1(ccn(c1)CC3CCN(C2CCCCC=C2)CC3)C(=O)N6CC(n4cnc5c4cc(C)nc5N)(C6)C |
| InChI | InChI | 1.03 | InChI=1S/C29H39N7O/c1-21-15-25-26(27(30)32-21)31-20-36(25)29(2)18-35(19-29)28(37)23-11-12-33(17-23)16-22-9-13-34(14-10-22)24-7-5-3-4-6-8-24/h5,7,11-12,15,17,20,22,24H,3-4,6,8-10,13-14,16,18-19H2,1-2H3,(H2,30,32)/t24-/m0/s1 |
| InChIKey | InChI | 1.03 | AVKAVKZKOFSSMY-DEOSSOPVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1cc2n(cnc2c(N)n1)[C@@]3(C)CN(C3)C(=O)c4ccn(C[C@@H]5CCN(CC5)[C@@H]6CCCCC=C6)c4 |
| SMILES | CACTVS | 3.385 | Cc1cc2n(cnc2c(N)n1)[C]3(C)CN(C3)C(=O)c4ccn(C[CH]5CCN(CC5)[CH]6CCCCC=C6)c4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | Cc1cc2c(c(n1)N)ncn2C3(CN(C3)C(=O)c4ccn(c4)CC5CCN(CC5)[C@@H]6CCCCC=C6)C |
| SMILES | OpenEye OEToolkits | 2.0.6 | Cc1cc2c(c(n1)N)ncn2C3(CN(C3)C(=O)c4ccn(c4)CC5CCN(CC5)C6CCCCC=C6)C |
