4-({rel-(9aR,13aR)-9-oxo-1-[(pyridin-4-yl)methyl]tetradecahydro-12H-pyrido[3,4-b][1,5]diazacycloundecin-12-yl}methyl)benzonitrile
Chemical Structure Depiction of
4-({rel-(9aR,13aR)-9-oxo-1-[(pyridin-4-yl)methyl]tetradecahydro-12H-pyrido[3,4-b][1,5]diazacycloundecin-12-yl}methyl)benzonitrile
4-({rel-(9aR,13aR)-9-oxo-1-[(pyridin-4-yl)methyl]tetradecahydro-12H-pyrido[3,4-b][1,5]diazacycloundecin-12-yl}methyl)benzonitrile
Compound characteristics
| Compound ID: | S792-0157 |
| Compound Name: | 4-({rel-(9aR,13aR)-9-oxo-1-[(pyridin-4-yl)methyl]tetradecahydro-12H-pyrido[3,4-b][1,5]diazacycloundecin-12-yl}methyl)benzonitrile |
| Molecular Weight: | 431.58 |
| Molecular Formula: | C26 H33 N5 O |
| Smiles: | C1CCCN(Cc2ccncc2)[C@@H]2CN(CC[C@@H]2C(NCC1)=O)Cc1ccc(C#N)cc1 |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 1.9281 |
| logD: | 1.0954 |
| logSw: | -2.4749 |
| Hydrogen bond acceptors count: | 6 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 58.716 |
| InChI Key: | JHZOUNYHQOHZBD-RPBOFIJWSA-N |