I7H
概要
| 表記: | (3R,4R)-1-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-{[(4S,7as)-tetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-4-yl]-3-hydroxypiperidine-4-carbaldehyde |
| 別名: | (1R,6R)-3-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-{[(4S,7as)-tetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[4.2.0]octan-7-one |
| 組成式: | C31 H31 Cl F N5 O3 |
| 電荷: | 0 |
| 化学式量: | 576.061 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 | (3R,4R)-1-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-{[(4S,7as)-tetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-4-yl]-3-hydroxypiperidine-4-carbaldehyde |
| OpenEye OEToolkits | 2.0.7 | (3~{R},4~{R})-1-[7-(8-chloranylnaphthalen-1-yl)-8-fluoranyl-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3-oxidanyl-piperidine-4-carbaldehyde |
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 | Clc1cccc2cccc(c12)c1ncc2c(nc(nc2N2CCC(C=O)C(O)C2)OCC23CCCN3CCC2)c1F |
| InChI | InChI | 1.03 | InChI=1S/C31H31ClFN5O3/c32-23-8-2-6-19-5-1-7-21(25(19)23)27-26(33)28-22(15-34-27)29(37-14-9-20(17-39)24(40)16-37)36-30(35-28)41-18-31-10-3-12-38(31)13-4-11-31/h1-2,5-8,15,17,20,24,40H,3-4,9-14,16,18H2/t20-,24-/m0/s1 |
| InChIKey | InChI | 1.03 | RPIUZJUOPXFSFA-RDPSFJRHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[C@H]1CN(CC[C@H]1C=O)c2nc(OCC34CCCN3CCC4)nc5c(F)c(ncc25)c6cccc7cccc(Cl)c67 |
| SMILES | CACTVS | 3.385 | O[CH]1CN(CC[CH]1C=O)c2nc(OCC34CCCN3CCC4)nc5c(F)c(ncc25)c6cccc7cccc(Cl)c67 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc2cccc(c2c(c1)c3c(c4c(cn3)c(nc(n4)OCC56CCCN5CCC6)N7CC[C@H]([C@H](C7)O)C=O)F)Cl |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc2cccc(c2c(c1)c3c(c4c(cn3)c(nc(n4)OCC56CCCN5CCC6)N7CCC(C(C7)O)C=O)F)Cl |
