7-[(3,4-diethoxyphenyl)methyl]-8-{[2-(2,8-dimethyl-1,2,3,4,4a,9b-hexahydro-5H-pyrido[4,3-b]indol-5-yl)-2-oxoethyl]sulfanyl}-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
Chemical Structure Depiction of
7-[(3,4-diethoxyphenyl)methyl]-8-{[2-(2,8-dimethyl-1,2,3,4,4a,9b-hexahydro-5H-pyrido[4,3-b]indol-5-yl)-2-oxoethyl]sulfanyl}-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
7-[(3,4-diethoxyphenyl)methyl]-8-{[2-(2,8-dimethyl-1,2,3,4,4a,9b-hexahydro-5H-pyrido[4,3-b]indol-5-yl)-2-oxoethyl]sulfanyl}-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
Compound characteristics
| Compound ID: | 8013-1730 |
| Compound Name: | 7-[(3,4-diethoxyphenyl)methyl]-8-{[2-(2,8-dimethyl-1,2,3,4,4a,9b-hexahydro-5H-pyrido[4,3-b]indol-5-yl)-2-oxoethyl]sulfanyl}-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione |
| Molecular Weight: | 632.78 |
| Molecular Formula: | C33 H40 N6 O5 S |
| Smiles: | CCOc1ccc(Cn2c3C(N(C)C(N(C)c3nc2SCC(N2C3CCN(C)CC3c3cc(C)ccc23)=O)=O)=O)cc1OCC |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | 3.6032 |
| logD: | 1.8666 |
| logSw: | -3.8896 |
| Hydrogen bond acceptors count: | 11 |
| Polar surface area: | 75.132 |
| InChI Key: | DQWQQZLGVYVIAK-UHFFFAOYSA-N |