5,6,7-Trimethoxy-1-[(4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline
PubChem CID: 157218
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| Compound Synonyms | Anomurine, 78478-27-0, 5,6,7-trimethoxy-1-[(4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline, Isoquinoline, 1,2,3,4-tetrahydro-5,6,7-trimethoxy-1-((4-methoxyphenyl)methyl)-, CHEMBL74793, SCHEMBL9186941, DTXSID30999791, CHEBI:174630, 1,2,3,4-Tetrahydro-5,6,7-trimethoxy-1-[(4-methoxyphenyl)methyl]isoquinoline, 9CI |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 49.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CC2CCCC3CCCCC32)CC1 |
| Np Classifier Class | Isoquinoline alkaloids |
| Deep Smiles | COcccccc6))CCNCCcc6ccOC))cc6OC)))OC |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Isoquinolines and derivatives |
| Scaffold Graph Node Level | C1CCC(CC2NCCC3CCCCC32)CC1 |
| Classyfire Subclass | Benzylisoquinolines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 399.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,6,7-trimethoxy-1-[(4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline |
| Class | Isoquinolines and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.2 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Benzylisoquinolines |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H25NO4 |
| Scaffold Graph Node Bond Level | c1ccc(CC2NCCc3ccccc32)cc1 |
| Inchi Key | CMQSBRRTRZPLHE-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | 1,2,3,4-Tetrahydro-5,6,7-trimethoxy-1-[(4-methoxyphenyl)methyl]isoquinoline, 9ci, anomurine |
| Esol Class | Soluble |
| Functional Groups | CNC, cOC |
| Compound Name | 5,6,7-Trimethoxy-1-[(4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline |
| Kingdom | Organic compounds |
| Exact Mass | 343.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 343.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 343.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H25NO4/c1-22-14-7-5-13(6-8-14)11-17-16-12-18(23-2)20(25-4)19(24-3)15(16)9-10-21-17/h5-8,12,17,21H,9-11H2,1-4H3 |
| Smiles | COC1=CC=C(C=C1)CC2C3=CC(=C(C(=C3CCN2)OC)OC)OC |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Benzylisoquinolines |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Annona Muricata (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279