8HM
概要
| 表記: | 6-[(4-methoxyphenyl)methyl]-9-[(oxan-4-yl)methyl]-8,9,10,11-tetrahydropyrido[4',3':4,5]thieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-5(6H)-one |
| 組成式: | C24 H27 N5 O3 S |
| 電荷: | 0 |
| 化学式量: | 465.568 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 | 6-[(4-methoxyphenyl)methyl]-9-[(oxan-4-yl)methyl]-8,9,10,11-tetrahydropyrido[4',3':4,5]thieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-5(6H)-one |
| OpenEye OEToolkits | 2.0.6 | 8-[(4-methoxyphenyl)methyl]-13-(oxan-4-ylmethyl)-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.0^{2,6}.0^{11,16}]hexadeca-1(9),2,4,11(16)-tetraen-7-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 | 12.01 | N2(c4c(c1ncnn1C2=O)c3CCN(Cc3s4)CC5CCOCC5)Cc6ccc(cc6)OC |
| InChI | InChI | 1.03 | InChI=1S/C24H27N5O3S/c1-31-18-4-2-16(3-5-18)13-28-23-21(22-25-15-26-29(22)24(28)30)19-6-9-27(14-20(19)33-23)12-17-7-10-32-11-8-17/h2-5,15,17H,6-14H2,1H3 |
| InChIKey | InChI | 1.03 | BQOIGGMSKKKZRK-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc(CN2C(=O)n3ncnc3c4c5CCN(CC6CCOCC6)Cc5sc24)cc1 |
| SMILES | CACTVS | 3.385 | COc1ccc(CN2C(=O)n3ncnc3c4c5CCN(CC6CCOCC6)Cc5sc24)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | COc1ccc(cc1)CN2c3c(c4c(s3)CN(CC4)CC5CCOCC5)-c6ncnn6C2=O |
| SMILES | OpenEye OEToolkits | 2.0.6 | COc1ccc(cc1)CN2c3c(c4c(s3)CN(CC4)CC5CCOCC5)-c6ncnn6C2=O |
