6,7-Dimethoxy-2-methyl-1,2,3,4-tetrahydro-isoquinoline
PubChem CID: 27694
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| Compound Synonyms | O-Methylcorypalline, N-Methylheliamine, 16620-96-5, 6,7-Dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinoline, 6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline, ISOQUINOLINE, 1,2,3,4-TETRAHYDRO-6,7-DIMETHOXY-2-METHYL-, 1,2,3,4-Tetrahydro-6,7-dimethoxy-2-methylisoquinoline, UK294JA983, NSC-280726, Isoquinoline,1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-, 6,7-DIMETHOXY-2-METHYL-1,2,3,4-TETRAHYDRO-ISOQUINOLINE, N-Methyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline, CHEMBL555787, BRN 0011592, N-Methyl-corypalline, NSC280726, 5-21-04-00479 (Beilstein Handbook Reference), UNII-UK294JA983, SCHEMBL5525085, CHEMBL1196025, DTXSID90168082, CHEBI:192040, TXPPKWZEHFNZOE-UHFFFAOYSA-N, BDBM50014648, AKOS015872575, NSC 280726, DS-011314, 3,4-dihydro-6,7-dimethoxy-2-methyl-isoquinoline, AE-508/40920516, 1,2,3,4-Tetrahydro-6,7-dimethoxy-2-methyl-Isoquinoline, 1,2,3,4-Tetrahydroisoquinoline, 6,7-dimethoxy-N-methyl-, 6,7-Dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinoline #, 6,7-Dimethoxy-2-methyl-1,2,3,4-tetrahydro-isoquinoline, hydrobromide (o-methylcorypalline), 683-442-2, InChI=1/C12H17NO2/c1-13-5-4-9-6-11(14-2)12(15-3)7-10(9)8-13/h6-7H,4-5,8H2,1-3H |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 21.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCCC2C1 |
| Np Classifier Class | Amarylidaceae alkaloids |
| Deep Smiles | COcccCNC)CCc6cc%10OC |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Tetrahydroisoquinolines |
| Description | Alkaloid from Nelumbo nucifera (East Indian lotus). O-Methylcorypalline is found in tea, coffee and coffee products, and sacred lotus. |
| Scaffold Graph Node Level | C1CCC2CNCCC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 210.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P12390, P12392, Q8R493, P31645, Q01959, P23975, P21397, P27338, P36544 |
| Iupac Name | 6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline |
| Prediction Hob | 1.0 |
| Class | Tetrahydroisoquinolines |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Target Id | NPT295, NPT228, NPT261, NPT582 |
| Xlogp | 1.7 |
| Superclass | Organoheterocyclic compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H17NO2 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CCNC2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | TXPPKWZEHFNZOE-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5 |
| Logs | -1.807 |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Logd | 1.579 |
| Synonyms | 1,2,3,4-Tetrahydro-6,7-dimethoxy-2-methyl-isoquinoline, 1,2,3,4-Tetrahydro-6,7-dimethoxy-2-methylisoquinoline, 6,7-Dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinoline, Isoquinoline, 1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-, N-Methyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline, N-methyl-corypalline, N-Methylheliamine, O-Methylcorypalline, 1,2,3,4-tetrahydro-6,7-Dimethoxy-2-methyl-isoquinoline, 1,2,3,4-tetrahydro-6,7-Dimethoxy-2-methylisoquinoline, N-Methyl-corypalline, o-methylcorypalline |
| Substituent Name | Tetrahydroisoquinoline, Anisole, Aralkylamine, Alkyl aryl ether, Benzenoid, Tertiary aliphatic amine, Tertiary amine, Azacycle, Ether, Hydrocarbon derivative, Organooxygen compound, Organonitrogen compound, Amine, Aromatic heteropolycyclic compound |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, cOC |
| Compound Name | 6,7-Dimethoxy-2-methyl-1,2,3,4-tetrahydro-isoquinoline |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 207.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 207.126 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 207.27 |
| 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 |
| Esol | -2.3789925999999992 |
| Inchi | InChI=1S/C12H17NO2/c1-13-5-4-9-6-11(14-2)12(15-3)7-10(9)8-13/h6-7H,4-5,8H2,1-3H3 |
| Smiles | CN1CCC2=CC(=C(C=C2C1)OC)OC |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Tetrahydroisoquinolines |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Nelumbo Nucifera (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all