1-[(3,4-Dimethoxyphenyl)methyl]-6-methoxyisoquinolin-7-ol
PubChem CID: 85717802
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 60.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CC2CCCC3CCCCC32)CC1 |
| Np Classifier Class | Isoquinoline alkaloids, Tetrahydroisoquinoline alkaloids |
| Deep Smiles | COcccccc6OC))))Ccncccc6ccO)cc6)OC |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Isoquinolines and derivatives |
| Scaffold Graph Node Level | C1CCC(CC2NCCC3CCCCC32)CC1 |
| Classyfire Subclass | Benzylisoquinolines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 394.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-[(3,4-dimethoxyphenyl)methyl]-6-methoxyisoquinolin-7-ol |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H19NO4 |
| Scaffold Graph Node Bond Level | c1ccc(Cc2nccc3ccccc23)cc1 |
| Inchi Key | NEXPZDQERRBPSM-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | pacodine |
| Esol Class | Soluble |
| Functional Groups | cO, cOC, cnc |
| Compound Name | 1-[(3,4-Dimethoxyphenyl)methyl]-6-methoxyisoquinolin-7-ol |
| Exact Mass | 325.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 325.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 325.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C19H19NO4/c1-22-17-5-4-12(9-19(17)24-3)8-15-14-11-16(21)18(23-2)10-13(14)6-7-20-15/h4-7,9-11,21H,8H2,1-3H3 |
| Smiles | COC1=C(C=C(C=C1)CC2=NC=CC3=CC(=C(C=C32)O)OC)OC |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Papaver Somniferum (Plant) Rel Props:Reference:ISBN:9788172363130