4-[[7-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)oxy]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenol
PubChem CID: 155566983
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL4585711, BDBM50508731 |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 718.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-[[7-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)oxy]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenol |
| Prediction Hob | 0.0 |
| Target Id | NPT439 |
| Xlogp | 4.7 |
| Molecular Formula | C30H36N2O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HXWLPFRLBNDXHT-UHFFFAOYSA-N |
| Fcsp3 | 0.4 |
| Logs | -2.599 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.4 |
| Compound Name | 4-[[7-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)oxy]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 504.262 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 504.262 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 504.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.852887400000002 |
| Inchi | InChI=1S/C30H36N2O5/c1-31-12-10-21-16-28(35-4)30(36-5)29(24(21)18-31)37-27-17-23-20(15-26(27)34-3)11-13-32(2)25(23)14-19-6-8-22(33)9-7-19/h6-9,15-17,25,33H,10-14,18H2,1-5H3 |
| Smiles | CN1CCC2=CC(=C(C(=C2C1)OC3=C(C=C4CCN(C(C4=C3)CC5=CC=C(C=C5)O)C)OC)OC)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Berberis Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients