2-[4-(1,3-Benzodioxol-5-Yl)Butyl]-1H-Quinolin-4-One
Representations & DB's id
| ||
| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL2272377 | |
| PubChem: | 6325654 | |
| IUPAC: | 2-[4-(1,3-benzodioxol-5-yl)butyl]-1H-quinolin-4-one | |
| Standard InChI: | InChI=1S/C20H19NO3/c22-18-12-15(21-17-8-4-3-7-16(17)18)6-2-1-5-14-9-10-19-20(11-14)24-13-23-19/h3-4,7-12H,1-2,5-6,13H2,(H,21,22) | |
| Standard InChI Key: | WVIITJBBQPBPEB-UHFFFAOYSA-N | |
| SMILES: | O=c1cc(CCCCc2ccc3c(c2)OCO3)[nH]c2c1cccc2 | |
Molecular propeties
| ||
| AlogP: | 3.82 | |
|---|---|---|
| Hydrogen bonds acceptors: | 3 | |
| Hydrogen bonds donors: | 1 | |
| Rotatable bonds: | 5 | |
| Number of rings: | 4 | |
| Molecular Weight: | 321.14 | |
| Topological polar surface area: | 47.6 | |
| Number of aromatic rings: | 3 | |
| Fsp3: | 0.25 | |
| Number of carbons: | 20 | |
Plant sources
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
|---|