rel-(1aR,7bR)-3-(2-{4-[(3,4-dimethylphenyl)methyl]piperazin-1-yl}-2-oxoethyl)-1a-(hydroxymethyl)-1,1a,3,7b-tetrahydro-2H-cyclopropa[c]quinolin-2-one
Chemical Structure Depiction of
rel-(1aR,7bR)-3-(2-{4-[(3,4-dimethylphenyl)methyl]piperazin-1-yl}-2-oxoethyl)-1a-(hydroxymethyl)-1,1a,3,7b-tetrahydro-2H-cyclopropa[c]quinolin-2-one
rel-(1aR,7bR)-3-(2-{4-[(3,4-dimethylphenyl)methyl]piperazin-1-yl}-2-oxoethyl)-1a-(hydroxymethyl)-1,1a,3,7b-tetrahydro-2H-cyclopropa[c]quinolin-2-one
Compound characteristics
| Compound ID: | SC76-0040 |
| Compound Name: | rel-(1aR,7bR)-3-(2-{4-[(3,4-dimethylphenyl)methyl]piperazin-1-yl}-2-oxoethyl)-1a-(hydroxymethyl)-1,1a,3,7b-tetrahydro-2H-cyclopropa[c]quinolin-2-one |
| Molecular Weight: | 433.55 |
| Molecular Formula: | C26 H31 N3 O3 |
| Smiles: | [H][C@]12C[C@]2(CO)C(N(CC(N2CCN(CC2)Cc2ccc(C)c(C)c2)=O)c2ccccc12)=O |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 2.4151 |
| logD: | 2.3158 |
| logSw: | -2.6443 |
| Hydrogen bond acceptors count: | 6 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 52.641 |
| InChI Key: | VFMWACDRSMFRFH-BKMJKUGQSA-N |