N-(2H-1,3-benzodioxol-5-yl)-2-{[7-(4-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-4-oxobutyl)-8-oxo-7,8-dihydro-2H-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl}butanamide
Chemical Structure Depiction of
N-(2H-1,3-benzodioxol-5-yl)-2-{[7-(4-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-4-oxobutyl)-8-oxo-7,8-dihydro-2H-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl}butanamide
N-(2H-1,3-benzodioxol-5-yl)-2-{[7-(4-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-4-oxobutyl)-8-oxo-7,8-dihydro-2H-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl}butanamide
Compound characteristics
| Compound ID: | K284-5712 |
| Compound Name: | N-(2H-1,3-benzodioxol-5-yl)-2-{[7-(4-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-4-oxobutyl)-8-oxo-7,8-dihydro-2H-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl}butanamide |
| Molecular Weight: | 676.75 |
| Molecular Formula: | C34 H36 N4 O9 S |
| Smiles: | CCC(C(Nc1ccc2c(c1)OCO2)=O)SC1=Nc2cc3c(cc2C(N1CCCC(NCCc1ccc(c(c1)OC)OC)=O)=O)OCO3 |
| Stereo: | RACEMIC MIXTURE |
| logP: | 3.7582 |
| logD: | 3.7582 |
| logSw: | -3.9425 |
| Hydrogen bond acceptors count: | 14 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 122.917 |
| InChI Key: | IXXZPYXQHWYOFT-PMERELPUSA-N |