3-[rel-(9aR,11R,12aS)-9-oxo-11-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]dodecahydrocyclopenta[b][1,5]diazacycloundecine-1(2H)-carbonyl]benzonitrile
Chemical Structure Depiction of
3-[rel-(9aR,11R,12aS)-9-oxo-11-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]dodecahydrocyclopenta[b][1,5]diazacycloundecine-1(2H)-carbonyl]benzonitrile
3-[rel-(9aR,11R,12aS)-9-oxo-11-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]dodecahydrocyclopenta[b][1,5]diazacycloundecine-1(2H)-carbonyl]benzonitrile
Compound characteristics
| Compound ID: | S763-0331 |
| Compound Name: | 3-[rel-(9aR,11R,12aS)-9-oxo-11-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]dodecahydrocyclopenta[b][1,5]diazacycloundecine-1(2H)-carbonyl]benzonitrile |
| Molecular Weight: | 484.56 |
| Molecular Formula: | C27 H28 N6 O3 |
| Smiles: | C1CCCN(C(c2cccc(C#N)c2)=O)[C@H]2C[C@@H](C[C@H]2C(NCC1)=O)c1nc(c2cccnc2)no1 |
| Stereo: | RELATIVE |
| logP: | 2.9026 |
| logD: | 2.2639 |
| logSw: | -3.0645 |
| Hydrogen bond acceptors count: | 9 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 99.854 |
| InChI Key: | XRJVVOTVHDRDPU-ZRBLBEILSA-N |