2-{[rel-(9aR,11R,12aS)-9-oxo-11-[4-(pyridin-2-yl)piperazine-1-carbonyl]dodecahydrocyclopenta[b][1,5]diazacycloundecin-1(2H)-yl]methyl}benzonitrile
Chemical Structure Depiction of
2-{[rel-(9aR,11R,12aS)-9-oxo-11-[4-(pyridin-2-yl)piperazine-1-carbonyl]dodecahydrocyclopenta[b][1,5]diazacycloundecin-1(2H)-yl]methyl}benzonitrile
2-{[rel-(9aR,11R,12aS)-9-oxo-11-[4-(pyridin-2-yl)piperazine-1-carbonyl]dodecahydrocyclopenta[b][1,5]diazacycloundecin-1(2H)-yl]methyl}benzonitrile
Compound characteristics
| Compound ID: | S731-1423 |
| Compound Name: | 2-{[rel-(9aR,11R,12aS)-9-oxo-11-[4-(pyridin-2-yl)piperazine-1-carbonyl]dodecahydrocyclopenta[b][1,5]diazacycloundecin-1(2H)-yl]methyl}benzonitrile |
| Molecular Weight: | 514.67 |
| Molecular Formula: | C30 H38 N6 O2 |
| Smiles: | C1CCCN(Cc2ccccc2C#N)[C@H]2C[C@@H](C[C@H]2C(NCC1)=O)C(N1CCN(CC1)c1ccccn1)=O |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 3.2426 |
| logD: | 2.5863 |
| logSw: | -3.4134 |
| Hydrogen bond acceptors count: | 7 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 74.6 |
| InChI Key: | APHADAVOKJSVAW-VJGNERBWSA-N |