methyl 3-{[5-(3,4-dimethoxyphenyl)-4,6-dioxo-4,5,6,6a-tetrahydropyrrolo[3,4-d][1,2,3]triazol-1(3aH)-yl]methyl}-4-methoxybenzoate
Chemical Structure Depiction of
methyl 3-{[5-(3,4-dimethoxyphenyl)-4,6-dioxo-4,5,6,6a-tetrahydropyrrolo[3,4-d][1,2,3]triazol-1(3aH)-yl]methyl}-4-methoxybenzoate
methyl 3-{[5-(3,4-dimethoxyphenyl)-4,6-dioxo-4,5,6,6a-tetrahydropyrrolo[3,4-d][1,2,3]triazol-1(3aH)-yl]methyl}-4-methoxybenzoate
Compound characteristics
| Compound ID: | C433-0617 |
| Compound Name: | methyl 3-{[5-(3,4-dimethoxyphenyl)-4,6-dioxo-4,5,6,6a-tetrahydropyrrolo[3,4-d][1,2,3]triazol-1(3aH)-yl]methyl}-4-methoxybenzoate |
| Molecular Weight: | 454.44 |
| Molecular Formula: | C22 H22 N4 O7 |
| Smiles: | COC(c1ccc(c(CN2C3C(C(N(C3=O)c3ccc(c(c3)OC)OC)=O)N=N2)c1)OC)=O |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | 1.4831 |
| logD: | 1.4829 |
| logSw: | -2.1974 |
| Hydrogen bond acceptors count: | 12 |
| Polar surface area: | 101.438 |
| InChI Key: | JEHZWFJOCDLNOP-UHFFFAOYSA-N |