rel-(9aR,11R,12aS)-N-[(4-methoxyphenyl)methyl]-9-oxo-11-[4-(pyridin-2-yl)piperazine-1-carbonyl]dodecahydrocyclopenta[b][1,5]diazacycloundecine-1(2H)-carboxamide
Chemical Structure Depiction of
rel-(9aR,11R,12aS)-N-[(4-methoxyphenyl)methyl]-9-oxo-11-[4-(pyridin-2-yl)piperazine-1-carbonyl]dodecahydrocyclopenta[b][1,5]diazacycloundecine-1(2H)-carboxamide
rel-(9aR,11R,12aS)-N-[(4-methoxyphenyl)methyl]-9-oxo-11-[4-(pyridin-2-yl)piperazine-1-carbonyl]dodecahydrocyclopenta[b][1,5]diazacycloundecine-1(2H)-carboxamide
Compound characteristics
| Compound ID: | S731-1531 |
| Compound Name: | rel-(9aR,11R,12aS)-N-[(4-methoxyphenyl)methyl]-9-oxo-11-[4-(pyridin-2-yl)piperazine-1-carbonyl]dodecahydrocyclopenta[b][1,5]diazacycloundecine-1(2H)-carboxamide |
| Molecular Weight: | 562.71 |
| Molecular Formula: | C31 H42 N6 O4 |
| Smiles: | COc1ccc(CNC(N2CCCCCCNC([C@@H]3C[C@H](C[C@H]23)C(N2CCN(CC2)c2ccccn2)=O)=O)=O)cc1 |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 2.9542 |
| logD: | 2.9453 |
| logSw: | -3.1338 |
| Hydrogen bond acceptors count: | 8 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 87.981 |
| InChI Key: | VHELMXDXKHXFIL-IEUSDUHPSA-N |