JC3
概要
| 表記: | 3-methyl-2-[[(3R,5R)-1-methyl-5-phenyl-piperidin-3-yl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one |
| 組成式: | C20 H26 N4 O |
| 電荷: | 0 |
| 化学式量: | 338.447 Da |
| 分子種別: | non-polymer |
化合物名
| プログラム | バージョン | 表記 |
| OpenEye OEToolkits | 2.0.7 | 3-methyl-2-[[(3~{R},5~{R})-1-methyl-5-phenyl-piperidin-3-yl]amino]-6,7-dihydro-5~{H}-cyclopenta[d]pyrimidin-4-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 |
| InChI | InChI | 1.03 | InChI=1S/C20H26N4O/c1-23-12-15(14-7-4-3-5-8-14)11-16(13-23)21-20-22-18-10-6-9-17(18)19(25)24(20)2/h3-5,7-8,15-16H,6,9-13H2,1-2H3,(H,21,22)/t15-,16+/m0/s1 |
| InChIKey | InChI | 1.03 | PUACXQJMNIDQMB-JKSUJKDBSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1C[C@@H](C[C@@H](C1)c2ccccc2)NC3=NC4=C(CCC4)C(=O)N3C |
| SMILES | CACTVS | 3.385 | CN1C[CH](C[CH](C1)c2ccccc2)NC3=NC4=C(CCC4)C(=O)N3C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CN1C[C@H](C[C@H](C1)NC2=NC3=C(CCC3)C(=O)N2C)c4ccccc4 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CN1CC(CC(C1)NC2=NC3=C(CCC3)C(=O)N2C)c4ccccc4 |
