N-[(2H-1,3-benzodioxol-5-yl)methyl]-4-{[6-{[1-(2-methoxyanilino)-1-oxobutan-2-yl]sulfanyl}-8-oxo-2H-[1,3]dioxolo[4,5-g]quinazolin-7(8H)-yl]methyl}benzamide
Chemical Structure Depiction of
N-[(2H-1,3-benzodioxol-5-yl)methyl]-4-{[6-{[1-(2-methoxyanilino)-1-oxobutan-2-yl]sulfanyl}-8-oxo-2H-[1,3]dioxolo[4,5-g]quinazolin-7(8H)-yl]methyl}benzamide
N-[(2H-1,3-benzodioxol-5-yl)methyl]-4-{[6-{[1-(2-methoxyanilino)-1-oxobutan-2-yl]sulfanyl}-8-oxo-2H-[1,3]dioxolo[4,5-g]quinazolin-7(8H)-yl]methyl}benzamide
Compound characteristics
| Compound ID: | K284-5880 |
| Compound Name: | N-[(2H-1,3-benzodioxol-5-yl)methyl]-4-{[6-{[1-(2-methoxyanilino)-1-oxobutan-2-yl]sulfanyl}-8-oxo-2H-[1,3]dioxolo[4,5-g]quinazolin-7(8H)-yl]methyl}benzamide |
| Molecular Weight: | 680.74 |
| Molecular Formula: | C36 H32 N4 O8 S |
| Smiles: | CCC(C(Nc1ccccc1OC)=O)SC1=Nc2cc3c(cc2C(N1Cc1ccc(cc1)C(NCc1ccc2c(c1)OCO2)=O)=O)OCO3 |
| Stereo: | RACEMIC MIXTURE |
| logP: | 6.2056 |
| logD: | 6.2055 |
| logSw: | -5.4616 |
| Hydrogen bond acceptors count: | 13 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 114.711 |
| InChI Key: | DCFMERSQRYPBEV-YTTGMZPUSA-N |