7-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)oxy]-6-methoxy-2-methyl-3,4-dihydroisoquinolin-1-one
PubChem CID: 155510763
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| Compound Synonyms | CHEMBL4434785 |
|---|---|
| Topological Polar Surface Area | 60.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 604.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)oxy]-6-methoxy-2-methyl-3,4-dihydroisoquinolin-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C23H28N2O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VEEVDSQFFOCSIG-UHFFFAOYSA-N |
| Fcsp3 | 0.4347826086956521 |
| Logs | -3.342 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.251 |
| Compound Name | 7-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)oxy]-6-methoxy-2-methyl-3,4-dihydroisoquinolin-1-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 412.2 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 412.2 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 412.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.083313200000001 |
| Inchi | InChI=1S/C23H28N2O5/c1-24-8-6-15-11-20(28-4)22(29-5)21(17(15)13-24)30-19-12-16-14(10-18(19)27-3)7-9-25(2)23(16)26/h10-12H,6-9,13H2,1-5H3 |
| Smiles | CN1CCC2=CC(=C(C(=C2C1)OC3=C(C=C4CCN(C(=O)C4=C3)C)OC)OC)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Berberis Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients