methyl 2-[2-amino-4-(2H-1,3-benzodioxol-5-yl)-3-cyano-5-oxo-5,6,7,8-tetrahydroquinolin-1(4H)-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
Chemical Structure Depiction of
methyl 2-[2-amino-4-(2H-1,3-benzodioxol-5-yl)-3-cyano-5-oxo-5,6,7,8-tetrahydroquinolin-1(4H)-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
methyl 2-[2-amino-4-(2H-1,3-benzodioxol-5-yl)-3-cyano-5-oxo-5,6,7,8-tetrahydroquinolin-1(4H)-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
Compound characteristics
| Compound ID: | 8008-7676 |
| Compound Name: | methyl 2-[2-amino-4-(2H-1,3-benzodioxol-5-yl)-3-cyano-5-oxo-5,6,7,8-tetrahydroquinolin-1(4H)-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate |
| Molecular Weight: | 517.6 |
| Molecular Formula: | C28 H27 N3 O5 S |
| Smiles: | COC(c1c2CCCCCc2sc1N1C2CCCC(C=2C(C(C#N)=C1N)c1ccc2c(c1)OCO2)=O)=O |
| Stereo: | RACEMIC MIXTURE |
| logP: | 4.5422 |
| logD: | 4.5422 |
| logSw: | -4.7071 |
| Hydrogen bond acceptors count: | 8 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 91.987 |
| InChI Key: | ONIUFLUGVQYCQL-QHCPKHFHSA-N |