3-[rel-(9aR,11R,12aS)-9-oxo-11-[4-(pyridin-2-yl)piperazine-1-carbonyl]dodecahydrocyclopenta[b][1,5]diazacycloundecine-1(2H)-carbonyl]benzonitrile
Chemical Structure Depiction of
3-[rel-(9aR,11R,12aS)-9-oxo-11-[4-(pyridin-2-yl)piperazine-1-carbonyl]dodecahydrocyclopenta[b][1,5]diazacycloundecine-1(2H)-carbonyl]benzonitrile
3-[rel-(9aR,11R,12aS)-9-oxo-11-[4-(pyridin-2-yl)piperazine-1-carbonyl]dodecahydrocyclopenta[b][1,5]diazacycloundecine-1(2H)-carbonyl]benzonitrile
Compound characteristics
| Compound ID: | S731-1308 |
| Compound Name: | 3-[rel-(9aR,11R,12aS)-9-oxo-11-[4-(pyridin-2-yl)piperazine-1-carbonyl]dodecahydrocyclopenta[b][1,5]diazacycloundecine-1(2H)-carbonyl]benzonitrile |
| Molecular Weight: | 528.65 |
| Molecular Formula: | C30 H36 N6 O3 |
| Smiles: | C1CCCN(C(c2cccc(C#N)c2)=O)[C@H]2C[C@@H](C[C@H]2C(NCC1)=O)C(N1CCN(CC1)c1ccccn1)=O |
| Stereo: | RELATIVE |
| logP: | 2.5828 |
| logD: | 2.5739 |
| logSw: | -3.0353 |
| Hydrogen bond acceptors count: | 8 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 87.35 |
| InChI Key: | QHPVOKVSOSCJQV-NXCFDTQHSA-N |