2-amino-4-(2H-1,3-benzodioxol-5-yl)-7,7-dimethyl-5-oxo-1-(1H-1,2,4-triazol-3-yl)-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile
Chemical Structure Depiction of
2-amino-4-(2H-1,3-benzodioxol-5-yl)-7,7-dimethyl-5-oxo-1-(1H-1,2,4-triazol-3-yl)-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile
2-amino-4-(2H-1,3-benzodioxol-5-yl)-7,7-dimethyl-5-oxo-1-(1H-1,2,4-triazol-3-yl)-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile
Compound characteristics
| Compound ID: | 4404-0434 |
| Compound Name: | 2-amino-4-(2H-1,3-benzodioxol-5-yl)-7,7-dimethyl-5-oxo-1-(1H-1,2,4-triazol-3-yl)-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile |
| Molecular Weight: | 404.43 |
| Molecular Formula: | C21 H20 N6 O3 |
| Smiles: | CC1(C)CC2=C(C(C(C#N)=C(N)N2c2nc[nH]n2)c2ccc3c(c2)OCO3)C(C1)=O |
| Stereo: | RACEMIC MIXTURE |
| logP: | 1.5924 |
| logD: | 1.5923 |
| logSw: | -2.1126 |
| Hydrogen bond acceptors count: | 7 |
| Hydrogen bond donors count: | 3 |
| Polar surface area: | 104.122 |
| InChI Key: | KHHAYUUYUWBLML-QGZVFWFLSA-N |