6-[(1R)-1-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)ethyl]-2,3-dimethoxyphenol
PubChem CID: 156015000
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL4639981, BDBM50538073 |
|---|---|
| Topological Polar Surface Area | 69.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 513.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 6-[(1R)-1-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)ethyl]-2,3-dimethoxyphenol |
| Prediction Hob | 1.0 |
| Target Id | NPT203 |
| Xlogp | 3.3 |
| Molecular Formula | C21H25NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MRIXQJHQZAJICE-GFCCVEGCSA-N |
| Fcsp3 | 0.3809523809523809 |
| Logs | -4.147 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.96 |
| Compound Name | 6-[(1R)-1-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)ethyl]-2,3-dimethoxyphenol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 371.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 371.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 371.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.17997348888889 |
| Inchi | InChI=1S/C21H25NO5/c1-12(14-6-7-16(24-2)21(27-5)20(14)23)19-15-11-18(26-4)17(25-3)10-13(15)8-9-22-19/h6-7,10-12,23H,8-9H2,1-5H3/t12-/m1/s1 |
| Smiles | C[C@H](C1=C(C(=C(C=C1)OC)OC)O)C2=NCCC3=CC(=C(C=C32)OC)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Corydalis Yanhusuo (Plant) Rel Props:Source_db:cmaup_ingredients