dimethyl 5-{4-(8-oxo-1,5,6,8-tetrahydro-2H-1,5-methanopyrido[1,2-a][1,5]diazocin-3(4H)-yl)-3-[(2Z)-3-phenylprop-2-enamido]benzamido}benzene-1,3-dicarboxylate
Chemical Structure Depiction of
dimethyl 5-{4-(8-oxo-1,5,6,8-tetrahydro-2H-1,5-methanopyrido[1,2-a][1,5]diazocin-3(4H)-yl)-3-[(2Z)-3-phenylprop-2-enamido]benzamido}benzene-1,3-dicarboxylate
dimethyl 5-{4-(8-oxo-1,5,6,8-tetrahydro-2H-1,5-methanopyrido[1,2-a][1,5]diazocin-3(4H)-yl)-3-[(2Z)-3-phenylprop-2-enamido]benzamido}benzene-1,3-dicarboxylate
Compound characteristics
| Compound ID: | K781-1448 |
| Compound Name: | dimethyl 5-{4-(8-oxo-1,5,6,8-tetrahydro-2H-1,5-methanopyrido[1,2-a][1,5]diazocin-3(4H)-yl)-3-[(2Z)-3-phenylprop-2-enamido]benzamido}benzene-1,3-dicarboxylate |
| Molecular Weight: | 646.7 |
| Molecular Formula: | C37 H34 N4 O7 |
| Smiles: | COC(c1cc(cc(c1)NC(c1ccc(c(c1)NC(/C=C\c1ccccc1)=O)N1CC2CC(C1)C1=CC=CC(N1C2)=O)=O)C(=O)OC)=O |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | 6.5132 |
| logD: | 6.4819 |
| logSw: | -5.7198 |
| Hydrogen bond acceptors count: | 12 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 106.708 |
| InChI Key: | LLHUOUMIXNFABM-UHFFFAOYSA-N |