6,7-Dimethoxy-1-methylisoquinoline
PubChem CID: 20725
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| Compound Synonyms | Isosalsolidine, 6,7-Dimethoxy-1-methylisoquinoline, Nigellimine, 4594-02-9, ISOQUINOLINE, 6,7-DIMETHOXY-1-METHYL-, 4722-12-7, 1-methyl-6,7-dimethoxyisoquinoline, BRN 0148112, SCHEMBL3974591, DTXSID70196661, CHEBI:196004, VBMZFACBWDZUSM-UHFFFAOYSA-N, 1-Methyl-6,7-dimethoxyisochinolin, AKOS024015288, 6,7-Dimethoxy-1-methylisoquinoline, 9CI, DB-333309, 5-21-05-00151 (Beilstein Handbook Reference), AE-641/01100050, InChI=1/C12H15NO2/c1-8-10-7-12(15-3)11(14-2)6-9(10)4-5-13-8/h5-8H,4H2,1-3H |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 31.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCCC2C1 |
| Np Classifier Class | Isoquinoline alkaloids |
| Deep Smiles | COccccC)nccc6cc%10OC |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Isoquinolines and derivatives |
| Description | Trace constituent in seeds of Nigella sativa (black cumin). Isosalsolidine is found in herbs and spices. |
| Scaffold Graph Node Level | C1CCC2CNCCC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 210.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6,7-dimethoxy-1-methylisoquinoline |
| Class | Isoquinolines and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.4 |
| Superclass | Organoheterocyclic compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H13NO2 |
| Scaffold Graph Node Bond Level | c1ccc2cnccc2c1 |
| Inchi Key | VBMZFACBWDZUSM-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Synonyms | 6,7-Dimethoxy-1-methylisoquinoline, 9CI, Isosalsolidine, Nigellimine, 6,7-Dimethoxy-1-methylisoquinoline, 9ci, nigellimine |
| Esol Class | Soluble |
| Functional Groups | cOC, cnc |
| Compound Name | 6,7-Dimethoxy-1-methylisoquinoline |
| Kingdom | Organic compounds |
| Exact Mass | 203.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 203.095 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 203.24 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C12H13NO2/c1-8-10-7-12(15-3)11(14-2)6-9(10)4-5-13-8/h4-7H,1-3H3 |
| Smiles | CC1=NC=CC2=CC(=C(C=C12)OC)OC |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Isoquinolines and derivatives |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Nigella Sativa (Plant) Rel Props:Reference:ISBN:9788172362461; ISBN:9788185042145