Y9D
概要
表記: | 1-[7-[6-ethenyl-8-ethoxy-7-(5-methyl-1~{H}-indazol-4-yl)-2-(1-methylpiperidin-4-yl)oxy-quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]propan-1-one |
組成式: | C36 H45 N7 O3 |
電荷: | 0 |
化学式量: | 623.788 Da |
分子種別: | non-polymer |
化合物名
プログラム | バージョン | 表記 |
OpenEye OEToolkits | 2.0.7 | 1-[7-[6-ethenyl-8-ethoxy-7-(5-methyl-1~{H}-indazol-4-yl)-2-(1-methylpiperidin-4-yl)oxy-quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]propan-1-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 |
InChI | InChI | 1.06 | InChI=1S/C36H45N7O3/c1-6-24-19-26-32(33(45-8-3)31(24)30-23(4)9-10-28-27(30)20-37-40-28)38-35(46-25-11-15-41(5)16-12-25)39-34(26)42-17-13-36(14-18-42)21-43(22-36)29(44)7-2/h6,9-10,19-20,25H,1,7-8,11-18,21-22H2,2-5H3,(H,37,40) |
InChIKey | InChI | 1.06 | CHJQNPXKYWVVNA-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CCOc1c2nc(OC3CCN(C)CC3)nc(N4CCC5(CC4)CN(C5)C(=O)CC)c2cc(C=C)c1c6c(C)ccc7[nH]ncc67 |
SMILES | CACTVS | 3.385 | CCOc1c2nc(OC3CCN(C)CC3)nc(N4CCC5(CC4)CN(C5)C(=O)CC)c2cc(C=C)c1c6c(C)ccc7[nH]ncc67 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCC(=O)N1CC2(C1)CCN(CC2)c3c4cc(c(c(c4nc(n3)OC5CCN(CC5)C)OCC)c6c(ccc7c6cn[nH]7)C)C=C |
SMILES | OpenEye OEToolkits | 2.0.7 | CCC(=O)N1CC2(C1)CCN(CC2)c3c4cc(c(c(c4nc(n3)OC5CCN(CC5)C)OCC)c6c(ccc7c6cn[nH]7)C)C=C |