X9V
概要
| 表記: | 3-tert-butyl-N-[(1S)-6-{2-[3-methyl-1-(oxan-4-yl)-1H-pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl}-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,4-oxadiazole-5-carboxamide |
| 組成式: | C32 H36 N8 O3 |
| 電荷: | 0 |
| 化学式量: | 580.68 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-tert-butyl-N-[(1S)-6-{2-[3-methyl-1-(oxan-4-yl)-1H-pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl}-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,4-oxadiazole-5-carboxamide |
| OpenEye OEToolkits | 2.0.7 | 3-~{tert}-butyl-~{N}-[(1~{S})-6-[2-[3-methyl-1-(oxan-4-yl)pyrazol-4-yl]-1~{H}-imidazo[4,5-b]pyridin-7-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,4-oxadiazole-5-carboxamide |
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(=O)(NC1CCCc2cc(ccc12)c6ccnc5nc(c4c(nn(C3CCOCC3)c4)C)nc56)c7nc(no7)C(C)(C)C |
| InChI | InChI | 1.03 | InChI=1S/C32H36N8O3/c1-18-24(17-40(38-18)21-11-14-42-15-12-21)27-35-26-23(10-13-33-28(26)36-27)20-8-9-22-19(16-20)6-5-7-25(22)34-29(41)30-37-31(39-43-30)32(2,3)4/h8-10,13,16-17,21,25H,5-7,11-12,14-15H2,1-4H3,(H,34,41)(H,33,35,36)/t25-/m0/s1 |
| InChIKey | InChI | 1.03 | ZJVGDVFZOUURTK-VWLOTQADSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1nn(cc1c2[nH]c3c(nccc3c4ccc5[C@H](CCCc5c4)NC(=O)c6onc(n6)C(C)(C)C)n2)C7CCOCC7 |
| SMILES | CACTVS | 3.385 | Cc1nn(cc1c2[nH]c3c(nccc3c4ccc5[CH](CCCc5c4)NC(=O)c6onc(n6)C(C)(C)C)n2)C7CCOCC7 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c(cn(n1)C2CCOCC2)c3[nH]c4c(ccnc4n3)c5ccc6c(c5)CCC[C@@H]6NC(=O)c7nc(no7)C(C)(C)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c(cn(n1)C2CCOCC2)c3[nH]c4c(ccnc4n3)c5ccc6c(c5)CCCC6NC(=O)c7nc(no7)C(C)(C)C |
