4-[(1E)-2-(3,4-dimethylbenzamido)-3-oxo-3-(8-oxo-1,5,6,8-tetrahydro-2H-1,5-methanopyrido[1,2-a][1,5]diazocin-3(4H)-yl)prop-1-en-1-yl]-2-methoxyphenyl acetate
Chemical Structure Depiction of
4-[(1E)-2-(3,4-dimethylbenzamido)-3-oxo-3-(8-oxo-1,5,6,8-tetrahydro-2H-1,5-methanopyrido[1,2-a][1,5]diazocin-3(4H)-yl)prop-1-en-1-yl]-2-methoxyphenyl acetate
4-[(1E)-2-(3,4-dimethylbenzamido)-3-oxo-3-(8-oxo-1,5,6,8-tetrahydro-2H-1,5-methanopyrido[1,2-a][1,5]diazocin-3(4H)-yl)prop-1-en-1-yl]-2-methoxyphenyl acetate
Compound characteristics
| Compound ID: | K617-0068 |
| Compound Name: | 4-[(1E)-2-(3,4-dimethylbenzamido)-3-oxo-3-(8-oxo-1,5,6,8-tetrahydro-2H-1,5-methanopyrido[1,2-a][1,5]diazocin-3(4H)-yl)prop-1-en-1-yl]-2-methoxyphenyl acetate |
| Molecular Weight: | 555.63 |
| Molecular Formula: | C32 H33 N3 O6 |
| Smiles: | CC(=O)Oc1ccc(\C=C(/C(N2CC3CC(C2)C2=CC=CC(N2C3)=O)=O)NC(c2ccc(C)c(C)c2)=O)cc1OC |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | 4.3677 |
| logD: | 2.2409 |
| logSw: | -4.4758 |
| Hydrogen bond acceptors count: | 10 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 82.978 |
| InChI Key: | JSKBWDLIULLPPU-UHFFFAOYSA-N |