rel-(9aR,11R,12aS)-N-(3,4-dimethylphenyl)-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-(3,4-dimethylphenyl)-9-oxo-11-[4-(pyridin-2-yl)piperazine-1-carbonyl]dodecahydrocyclopenta[b][1,5]diazacycloundecine-1(2H)-carboxamide
rel-(9aR,11R,12aS)-N-(3,4-dimethylphenyl)-9-oxo-11-[4-(pyridin-2-yl)piperazine-1-carbonyl]dodecahydrocyclopenta[b][1,5]diazacycloundecine-1(2H)-carboxamide
Compound characteristics
| Compound ID: | S731-1477 |
| Compound Name: | rel-(9aR,11R,12aS)-N-(3,4-dimethylphenyl)-9-oxo-11-[4-(pyridin-2-yl)piperazine-1-carbonyl]dodecahydrocyclopenta[b][1,5]diazacycloundecine-1(2H)-carboxamide |
| Molecular Weight: | 546.71 |
| Molecular Formula: | C31 H42 N6 O3 |
| Smiles: | Cc1ccc(cc1C)NC(N1CCCCCCNC([C@@H]2C[C@H](C[C@H]12)C(N1CCN(CC1)c1ccccn1)=O)=O)=O |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 4.1966 |
| logD: | 4.1878 |
| logSw: | -4.2058 |
| Hydrogen bond acceptors count: | 7 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 79.115 |
| InChI Key: | FRTWBLRQSIBENO-IEUSDUHPSA-N |