(3R)-3-(6,7-dimethoxyisoquinolin-1-yl)-6,7-dimethoxy-3-methyl-2-benzofuran-1-one
PubChem CID: 156020949
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| Compound Synonyms | CHEMBL4648136, BDBM50538071 |
|---|---|
| Topological Polar Surface Area | 76.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 602.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3R)-3-(6,7-dimethoxyisoquinolin-1-yl)-6,7-dimethoxy-3-methyl-2-benzofuran-1-one |
| Prediction Hob | 1.0 |
| Target Id | NPT203 |
| Xlogp | 3.3 |
| Molecular Formula | C22H21NO6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WEIMSZGIAOAYGZ-JOCHJYFZSA-N |
| Fcsp3 | 0.2727272727272727 |
| Logs | -4.426 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.771 |
| Compound Name | (3R)-3-(6,7-dimethoxyisoquinolin-1-yl)-6,7-dimethoxy-3-methyl-2-benzofuran-1-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 395.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 395.137 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 395.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.467724062068966 |
| Inchi | InChI=1S/C22H21NO6/c1-22(14-6-7-15(25-2)19(28-5)18(14)21(24)29-22)20-13-11-17(27-4)16(26-3)10-12(13)8-9-23-20/h6-11H,1-5H3/t22-/m1/s1 |
| Smiles | C[C@@]1(C2=C(C(=C(C=C2)OC)OC)C(=O)O1)C3=NC=CC4=CC(=C(C=C43)OC)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Corydalis Yanhusuo (Plant) Rel Props:Source_db:cmaup_ingredients