6-[(1R)-1-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)-1-methoxyethyl]-2,3-dimethoxyphenol
PubChem CID: 156018883
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| Compound Synonyms | CHEMBL4643204, BDBM50538074 |
|---|---|
| Topological Polar Surface Area | 78.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 572.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 6-[(1R)-1-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)-1-methoxyethyl]-2,3-dimethoxyphenol |
| Prediction Hob | 1.0 |
| Target Id | NPT203 |
| Xlogp | 2.9 |
| Molecular Formula | C22H27NO6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QCPXRYKFJUHMHK-JOCHJYFZSA-N |
| Fcsp3 | 0.4090909090909091 |
| Logs | -4.374 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.854 |
| Compound Name | 6-[(1R)-1-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)-1-methoxyethyl]-2,3-dimethoxyphenol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 401.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 401.184 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 401.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.025452696551725 |
| Inchi | InChI=1S/C22H27NO6/c1-22(29-6,15-7-8-16(25-2)20(28-5)19(15)24)21-14-12-18(27-4)17(26-3)11-13(14)9-10-23-21/h7-8,11-12,24H,9-10H2,1-6H3/t22-/m1/s1 |
| Smiles | C[C@@](C1=C(C(=C(C=C1)OC)OC)O)(C2=NCCC3=CC(=C(C=C32)OC)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