BHV
概要
| 表記: | tert-butyl 4-(2-{3-[3-{[(3-methylbut-2-enoyl)amino]methyl}-4-(trifluoromethyl)phenyl]-1-[3-(morpholin-4-yl)propyl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}-2-oxoethyl)piperidine-1-carboxylate |
| 組成式: | C38 H53 F3 N6 O5 |
| 電荷: | 0 |
| 化学式量: | 730.86 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 | tert-butyl 4-(2-{3-[3-{[(3-methylbut-2-enoyl)amino]methyl}-4-(trifluoromethyl)phenyl]-1-[3-(morpholin-4-yl)propyl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}-2-oxoethyl)piperidine-1-carboxylate |
| OpenEye OEToolkits | 2.0.6 | ~{tert}-butyl 4-[2-[3-[3-[(3-methylbut-2-enoylamino)methyl]-4-(trifluoromethyl)phenyl]-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-5-yl]-2-oxidanylidene-ethyl]piperidine-1-carboxylate |
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(NC(\C=C(/C)C)=O)c1cc(ccc1C(F)(F)F)c3c4c(n(CCCN2CCOCC2)n3)CCN(C4)C(=O)CC5CCN(CC5)C(OC(C)(C)C)=O |
| InChI | InChI | 1.03 | InChI=1S/C38H53F3N6O5/c1-26(2)21-33(48)42-24-29-23-28(7-8-31(29)38(39,40)41)35-30-25-46(16-11-32(30)47(43-35)13-6-12-44-17-19-51-20-18-44)34(49)22-27-9-14-45(15-10-27)36(50)52-37(3,4)5/h7-8,21,23,27H,6,9-20,22,24-25H2,1-5H3,(H,42,48) |
| InChIKey | InChI | 1.03 | VGHVCBNZEGIXOJ-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)=CC(=O)NCc1cc(ccc1C(F)(F)F)c2nn(CCCN3CCOCC3)c4CCN(Cc24)C(=O)CC5CCN(CC5)C(=O)OC(C)(C)C |
| SMILES | CACTVS | 3.385 | CC(C)=CC(=O)NCc1cc(ccc1C(F)(F)F)c2nn(CCCN3CCOCC3)c4CCN(Cc24)C(=O)CC5CCN(CC5)C(=O)OC(C)(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC(=CC(=O)NCc1cc(ccc1C(F)(F)F)c2c3c(n(n2)CCCN4CCOCC4)CCN(C3)C(=O)CC5CCN(CC5)C(=O)OC(C)(C)C)C |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(=CC(=O)NCc1cc(ccc1C(F)(F)F)c2c3c(n(n2)CCCN4CCOCC4)CCN(C3)C(=O)CC5CCN(CC5)C(=O)OC(C)(C)C)C |
