YQB
概要
| 表記: | (3S)-9-[(1R)-1-(2-carboxyanilino)ethyl]-3-cyano-7-methyl-4-oxo-2-(piperidin-1-yl)-3,4-dihydropyrido[1,2-a]pyrimidin-5-ium |
| 組成式: | C24 H25 N5 O3 |
| 電荷: | 0 |
| 化学式量: | 431.487 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 | 2-({(1R)-1-[(5S)-3-cyano-7-methyl-4-oxo-2-(piperidin-1-yl)-4H-pyrido[1,2-a]pyrimidin-9-yl]ethyl}amino)benzoic acid |
| OpenEye OEToolkits | 2.0.7 | 2-[[(1~{R})-1-(3-cyano-7-methyl-4-oxidanylidene-2-piperidin-1-yl-pyrido[1,2-a]pyrimidin-9-yl)ethyl]amino]benzoic acid |
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 | O=C(O)c1ccccc1NC(C)C1=CC(C)=CN2C1=NC(=C(C#N)C2=O)N1CCCCC1 |
| InChI | InChI | 1.06 | InChI=1S/C24H25N5O3/c1-15-12-18(16(2)26-20-9-5-4-8-17(20)24(31)32)22-27-21(28-10-6-3-7-11-28)19(13-25)23(30)29(22)14-15/h4-5,8-9,12,14,16,26H,3,6-7,10-11H2,1-2H3,(H,31,32)/t16-/m1/s1 |
| InChIKey | InChI | 1.06 | KKORABQVCKPBGA-MRXNPFEDSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](Nc1ccccc1C(O)=O)C2=CC(=CN3C(=O)C(=C(N=C23)N4CCCCC4)C#N)C |
| SMILES | CACTVS | 3.385 | C[CH](Nc1ccccc1C(O)=O)C2=CC(=CN3C(=O)C(=C(N=C23)N4CCCCC4)C#N)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC1=CN2C(=NC(=C(C2=O)C#N)N3CCCCC3)C(=C1)[C@@H](C)Nc4ccccc4C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1=CN2C(=NC(=C(C2=O)C#N)N3CCCCC3)C(=C1)C(C)Nc4ccccc4C(=O)O |
