66T
概要
表記: | N-{3-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-5-yl}-4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]benzamide |
組成式: | C26 H33 N5 O3 |
電荷: | 0 |
化学式量: | 463.572 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 | N-{3-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-5-yl}-4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]benzamide |
OpenEye OEToolkits | 1.7.6 | N-[3-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-5-yl]-4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]benzamide |
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(c2ccc(N1CC(NC(C)C1)C)cc2)Nc3cc(nn3)CCc4cc(OC)cc(OC)c4 |
InChI | InChI | 1.03 | InChI=1S/C26H33N5O3/c1-17-15-31(16-18(2)27-17)22-9-6-20(7-10-22)26(32)28-25-13-21(29-30-25)8-5-19-11-23(33-3)14-24(12-19)34-4/h6-7,9-14,17-18,27H,5,8,15-16H2,1-4H3,(H2,28,29,30,32)/t17-,18+ |
InChIKey | InChI | 1.03 | VRQMAABPASPXMW-HDICACEKSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | COc1cc(CCc2cc([nH]n2)NC(=O)c3ccc(cc3)N4C[C@@H](C)N[C@@H](C)C4)cc(OC)c1 |
SMILES | CACTVS | 3.385 | COc1cc(CCc2cc([nH]n2)NC(=O)c3ccc(cc3)N4C[CH](C)N[CH](C)C4)cc(OC)c1 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@@H]1CN(C[C@@H](N1)C)c2ccc(cc2)C(=O)Nc3cc(n[nH]3)CCc4cc(cc(c4)OC)OC |
SMILES | OpenEye OEToolkits | 1.7.6 | CC1CN(CC(N1)C)c2ccc(cc2)C(=O)Nc3cc(n[nH]3)CCc4cc(cc(c4)OC)OC |