9OL
概要
| 表記: | 5,5-dimethyl-8-[1-(piperidin-4-yl)ethenyl]-5,6-dihydrobenzo[h]quinazolin-4-amine |
| 組成式: | C21 H26 N4 |
| 電荷: | 0 |
| 化学式量: | 334.458 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 | 5,5-dimethyl-8-[1-(piperidin-4-yl)ethenyl]-5,6-dihydrobenzo[h]quinazolin-4-amine |
| OpenEye OEToolkits | 2.0.6 | 5,5-dimethyl-8-(1-piperidin-4-ylethenyl)-6~{H}-benzo[h]quinazolin-4-amine |
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 | c14c(ccc(c1)/C(=C)C2CCNCC2)c3c(c(ncn3)N)C(C4)(C)C |
| InChI | InChI | 1.03 | InChI=1S/C21H26N4/c1-13(14-6-8-23-9-7-14)15-4-5-17-16(10-15)11-21(2,3)18-19(17)24-12-25-20(18)22/h4-5,10,12,14,23H,1,6-9,11H2,2-3H3,(H2,22,24,25) |
| InChIKey | InChI | 1.03 | CFHXHGOVQUZDEY-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC1(C)Cc2cc(ccc2c3ncnc(N)c13)C(=C)C4CCNCC4 |
| SMILES | CACTVS | 3.385 | CC1(C)Cc2cc(ccc2c3ncnc(N)c13)C(=C)C4CCNCC4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC1(Cc2cc(ccc2-c3c1c(ncn3)N)C(=C)C4CCNCC4)C |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC1(Cc2cc(ccc2-c3c1c(ncn3)N)C(=C)C4CCNCC4)C |
