rel-(9aR,11R,12aS)-11-(3,4-dihydroisoquinoline-2(1H)-carbonyl)-9-oxo-N-phenyldodecahydrocyclopenta[b][1,5]diazacycloundecine-1(2H)-carboxamide
Chemical Structure Depiction of
rel-(9aR,11R,12aS)-11-(3,4-dihydroisoquinoline-2(1H)-carbonyl)-9-oxo-N-phenyldodecahydrocyclopenta[b][1,5]diazacycloundecine-1(2H)-carboxamide
rel-(9aR,11R,12aS)-11-(3,4-dihydroisoquinoline-2(1H)-carbonyl)-9-oxo-N-phenyldodecahydrocyclopenta[b][1,5]diazacycloundecine-1(2H)-carboxamide
Compound characteristics
| Compound ID: | S731-0210 |
| Compound Name: | rel-(9aR,11R,12aS)-11-(3,4-dihydroisoquinoline-2(1H)-carbonyl)-9-oxo-N-phenyldodecahydrocyclopenta[b][1,5]diazacycloundecine-1(2H)-carboxamide |
| Molecular Weight: | 488.63 |
| Molecular Formula: | C29 H36 N4 O3 |
| Smiles: | C1CCCN(C(Nc2ccccc2)=O)[C@H]2C[C@@H](C[C@H]2C(NCC1)=O)C(N1CCc2ccccc2C1)=O |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 3.5959 |
| logD: | 3.5959 |
| logSw: | -3.5016 |
| Hydrogen bond acceptors count: | 6 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 67.005 |
| InChI Key: | VHPQOUWDXDMPKU-DMDYGQEQSA-N |