N-[(2H-1,3-benzodioxol-5-yl)methyl]-4-{6-[(2-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-2-oxoethyl)sulfanyl]-8-oxo-2H-[1,3]dioxolo[4,5-g]quinazolin-7(8H)-yl}butanamide
Chemical Structure Depiction of
N-[(2H-1,3-benzodioxol-5-yl)methyl]-4-{6-[(2-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-2-oxoethyl)sulfanyl]-8-oxo-2H-[1,3]dioxolo[4,5-g]quinazolin-7(8H)-yl}butanamide
N-[(2H-1,3-benzodioxol-5-yl)methyl]-4-{6-[(2-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-2-oxoethyl)sulfanyl]-8-oxo-2H-[1,3]dioxolo[4,5-g]quinazolin-7(8H)-yl}butanamide
Compound characteristics
| Compound ID: | K284-5658 |
| Compound Name: | N-[(2H-1,3-benzodioxol-5-yl)methyl]-4-{6-[(2-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-2-oxoethyl)sulfanyl]-8-oxo-2H-[1,3]dioxolo[4,5-g]quinazolin-7(8H)-yl}butanamide |
| Molecular Weight: | 662.72 |
| Molecular Formula: | C33 H34 N4 O9 S |
| Smiles: | COc1ccc(CCNC(CSC2=Nc3cc4c(cc3C(N2CCCC(NCc2ccc3c(c2)OCO3)=O)=O)OCO4)=O)cc1OC |
| Stereo: | ACHIRAL |
| logP: | 2.5087 |
| logD: | 2.5087 |
| logSw: | -3.0225 |
| Hydrogen bond acceptors count: | 14 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 124.026 |
| InChI Key: | YLTYJHJFAZIRJI-UHFFFAOYSA-N |