N-[(5-bromo-2-methoxyphenyl)methyl]-N~3~-[(1-oxoisoquinolin-2(1H)-yl)acetyl]-beta-alaninamide
Chemical Structure Depiction of
N-[(5-bromo-2-methoxyphenyl)methyl]-N~3~-[(1-oxoisoquinolin-2(1H)-yl)acetyl]-beta-alaninamide
N-[(5-bromo-2-methoxyphenyl)methyl]-N~3~-[(1-oxoisoquinolin-2(1H)-yl)acetyl]-beta-alaninamide
Compound characteristics
| Compound ID: | C066-2074 |
| Compound Name: | N-[(5-bromo-2-methoxyphenyl)methyl]-N~3~-[(1-oxoisoquinolin-2(1H)-yl)acetyl]-beta-alaninamide |
| Molecular Weight: | 472.34 |
| Molecular Formula: | C22 H22 Br N3 O4 |
| Smiles: | COc1ccc(cc1CNC(CCNC(CN1C=Cc2ccccc2C1=O)=O)=O)[Br] |
| Stereo: | ACHIRAL |
| logP: | 1.8646 |
| logD: | 1.8646 |
| logSw: | -2.8942 |
| Hydrogen bond acceptors count: | 7 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 72.096 |
| InChI Key: | UEKNRKHAAYSVAF-UHFFFAOYSA-N |