6,7-Dimethoxy-3-(4-Methoxy-6-Methyl-7,8-Dihydro-5H-[1,3]Dioxolo[4,5-G]Isoquinolin-5-Yl)-3H-2-Benzofuran-1-One
Representations & DB's id
| ||
| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL402487 | |
| PubChem: | 4544 | |
| IUPAC: | 6,7-dimethoxy-3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3H-2-benzofuran-1-one | |
| Standard InChI: | InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3 | |
| Standard InChI Key: | AKNNEGZIBPJZJG-UHFFFAOYSA-N | |
| SMILES: | COc1ccc2c(c1OC)C(=O)OC2C1N(C)CCc2c1c(OC)c1c(c2)OCO1 | |
Molecular propeties
| ||
| AlogP: | 2.88 | |
|---|---|---|
| Hydrogen bonds acceptors: | 8 | |
| Hydrogen bonds donors: | 0 | |
| Rotatable bonds: | 4 | |
| Number of rings: | 5 | |
| Molecular Weight: | 413.15 | |
| Topological polar surface area: | 75.7 | |
| Number of aromatic rings: | 2 | |
| Fsp3: | 0.409 | |
| Number of carbons: | 22 | |