4-tert-butyl-N-{5-[4-(4-nitrophenyl)piperazine-1-carbonyl]-2-(8-oxo-1,5,6,8-tetrahydro-2H-1,5-methanopyrido[1,2-a][1,5]diazocin-3(4H)-yl)phenyl}benzamide
Chemical Structure Depiction of
4-tert-butyl-N-{5-[4-(4-nitrophenyl)piperazine-1-carbonyl]-2-(8-oxo-1,5,6,8-tetrahydro-2H-1,5-methanopyrido[1,2-a][1,5]diazocin-3(4H)-yl)phenyl}benzamide
4-tert-butyl-N-{5-[4-(4-nitrophenyl)piperazine-1-carbonyl]-2-(8-oxo-1,5,6,8-tetrahydro-2H-1,5-methanopyrido[1,2-a][1,5]diazocin-3(4H)-yl)phenyl}benzamide
Compound characteristics
| Compound ID: | K781-1234 |
| Compound Name: | 4-tert-butyl-N-{5-[4-(4-nitrophenyl)piperazine-1-carbonyl]-2-(8-oxo-1,5,6,8-tetrahydro-2H-1,5-methanopyrido[1,2-a][1,5]diazocin-3(4H)-yl)phenyl}benzamide |
| Molecular Weight: | 674.8 |
| Molecular Formula: | C39 H42 N6 O5 |
| Smiles: | CC(C)(C)c1ccc(cc1)C(Nc1cc(ccc1N1CC2CC(C1)C1=CC=CC(N1C2)=O)C(N1CCN(CC1)c1ccc(cc1)[N+]([O-])=O)=O)=O |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | 6.7164 |
| logD: | 6.6684 |
| logSw: | -5.5063 |
| Hydrogen bond acceptors count: | 10 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 94.772 |
| InChI Key: | PVUXFFOPFLWTMC-UHFFFAOYSA-N |