3-[rel-(9aR,11R,12aS)-9-oxo-11-[3-(propan-2-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-(propan-2-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-(propan-2-yl)-1,2,4-oxadiazol-5-yl]dodecahydrocyclopenta[b][1,5]diazacycloundecine-1(2H)-carbonyl]benzonitrile
Compound characteristics
| Compound ID: | S763-0033 |
| Compound Name: | 3-[rel-(9aR,11R,12aS)-9-oxo-11-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]dodecahydrocyclopenta[b][1,5]diazacycloundecine-1(2H)-carbonyl]benzonitrile |
| Molecular Weight: | 449.55 |
| Molecular Formula: | C25 H31 N5 O3 |
| Smiles: | CC(C)c1nc([C@H]2C[C@H]3[C@@H](C2)C(NCCCCCCN3C(c2cccc(C#N)c2)=O)=O)on1 |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 3.3698 |
| logD: | 3.3698 |
| logSw: | -3.3626 |
| Hydrogen bond acceptors count: | 8 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 90.608 |
| InChI Key: | XRCNEYIFNNBNFU-NJYVYQBISA-N |