TL;DR: 3-(3,4-dimethoxyphenethyl)-6-hydroxy-5-(4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)pyrimidine-2,4(1H,3H)-dione (CAS 1190240-02-8) is a chemical compound with molecular formula C26H29N3O8 and molecular weight 511.19547 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-5-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)pyrimidine-2,4-dione
Also Known As: 3-(3,4-dimethoxyphenethyl)-6-hydroxy-5-(4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)pyrimidine-2,4(1H,3H)-dione, 1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-5-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)pyrimidine-2,4-dione, 3-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-5-(4-methoxy-6-methyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-5-yl)pyrimidine-2,4(1H,3H)-dione
| Molecular Formula | C26H29N3O8 |
| Molecular Weight | 511.19547 g/mol |
| XLogP | 2.3 |
| Topological Polar Surface Area (TPSA) | 119.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 7 |
| Exact Mass | 511.19547 Da |
| Heavy Atoms | 37 |
| Complexity | 899.0 |
| SMILES | CN1CCC2=CC3=C(C(=C2C1C4=C(N(C(=O)NC4=O)CCC5=CC(=C(C=C5)OC)OC)O)OC)OCO3 |
| InChIKey | GWJVACOBERMOFP-UHFFFAOYSA-N |
The XLogP value of 2.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-(3,4-dimethoxyphenethyl)-6-hydroxy-5-(4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)pyrimidine-2,4(1H,3H)-dione. The TPSA of 119.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-(3,4-dimethoxyphenethyl)-6-hydroxy-5-(4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)pyrimidine-2,4(1H,3H)-dione. Following Lipinski's Rule of Five, 3-(3,4-dimethoxyphenethyl)-6-hydroxy-5-(4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)pyrimidine-2,4(1H,3H)-dione has 2 hydrogen bond donor(s) and 9 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
The CAS number of 3-(3,4-dimethoxyphenethyl)-6-hydroxy-5-(4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)pyrimidine-2,4(1H,3H)-dione is 1190240-02-8.
The molecular formula of 3-(3,4-dimethoxyphenethyl)-6-hydroxy-5-(4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)pyrimidine-2,4(1H,3H)-dione is C26H29N3O8.
The molecular weight of 3-(3,4-dimethoxyphenethyl)-6-hydroxy-5-(4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)pyrimidine-2,4(1H,3H)-dione is 511.19547 g/mol.
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