I6T
概要
| 表記: | (3R,4R)-1-[7-(8-chloronaphthalen-1-yl)-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-3-hydroxypiperidine-4-carbaldehyde |
| 別名: | (1R,6R)-3-[7-(8-chloronaphthalen-1-yl)-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[4.2.0]octan-7-one |
| 組成式: | C29 H34 Cl N5 O3 |
| 電荷: | 0 |
| 化学式量: | 536.065 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)-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-3-hydroxypiperidine-4-carbaldehyde |
| OpenEye OEToolkits | 2.0.7 | (3~{R},4~{R})-1-[7-(8-chloranylnaphthalen-1-yl)-2-[[(2~{S})-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5~{H}-pyrido[3,4-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 | CN1CCCC1COc1nc2CN(CCc2c(n1)N1CCC(C=O)C(O)C1)c1cccc2cccc(Cl)c21 |
| InChI | InChI | 1.03 | InChI=1S/C29H34ClN5O3/c1-33-12-4-7-21(33)18-38-29-31-24-15-34(25-9-3-6-19-5-2-8-23(30)27(19)25)14-11-22(24)28(32-29)35-13-10-20(17-36)26(37)16-35/h2-3,5-6,8-9,17,20-21,26,37H,4,7,10-16,18H2,1H3/t20-,21-,26-/m0/s1 |
| InChIKey | InChI | 1.03 | OHQUOAFNABRPNR-WOVHNISZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1CCC[C@H]1COc2nc3CN(CCc3c(n2)N4CC[C@@H](C=O)[C@@H](O)C4)c5cccc6cccc(Cl)c56 |
| SMILES | CACTVS | 3.385 | CN1CCC[CH]1COc2nc3CN(CCc3c(n2)N4CC[CH](C=O)[CH](O)C4)c5cccc6cccc(Cl)c56 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CN1CCC[C@H]1COc2nc3c(c(n2)N4CC[C@H]([C@H](C4)O)C=O)CCN(C3)c5cccc6c5c(ccc6)Cl |
| SMILES | OpenEye OEToolkits | 2.0.7 | CN1CCCC1COc2nc3c(c(n2)N4CCC(C(C4)O)C=O)CCN(C3)c5cccc6c5c(ccc6)Cl |
