6-[(1S)-1-(6,7-dimethoxyisoquinolin-1-yl)ethyl]-2,3-dimethoxyphenol
PubChem CID: 156018511
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| Compound Synonyms | CHEMBL4645333, BDBM50538078 |
|---|---|
| Topological Polar Surface Area | 70.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 464.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 6-[(1S)-1-(6,7-dimethoxyisoquinolin-1-yl)ethyl]-2,3-dimethoxyphenol |
| Prediction Hob | 1.0 |
| Xlogp | 3.9 |
| Molecular Formula | C21H23NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BYSHLXLOJYWNSC-LBPRGKRZSA-N |
| Fcsp3 | 0.2857142857142857 |
| Logs | -4.448 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.97 |
| Compound Name | 6-[(1S)-1-(6,7-dimethoxyisoquinolin-1-yl)ethyl]-2,3-dimethoxyphenol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 369.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 369.158 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 369.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.642503918518518 |
| Inchi | InChI=1S/C21H23NO5/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/h6-12,23H,1-5H3/t12-/m0/s1 |
| Smiles | C[C@@H](C1=C(C(=C(C=C1)OC)OC)O)C2=NC=CC3=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