Methanone, (4-methoxyphenyl)(5,6,7-trimethoxy-1-isoquinolinyl)-
PubChem CID: 158703
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| Compound Synonyms | 84716-73-4, Methanone, (4-methoxyphenyl)(5,6,7-trimethoxy-1-isoquinolinyl)-, DTXSID70233742, CHEMBL73924, SCHEMBL9184934, DTXCID00156233, XQBHRWCIOAUHCK-UHFFFAOYSA-N, (4-methoxyphenyl)-(5,6,7-trimethoxyisoquinolin-1-yl)methanone, (4-Methoxyphenyl)(5,6,7-trimethoxy-1-isoquinolinyl)methanone #, 1-(4'-Methoxybenzoyl)-5,6,7-trimethoxyisoquinoline (thalimicrinone) |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 66.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(C1CCCCC1)C1CCCC2CCCCC21 |
| Np Classifier Class | Isoquinoline alkaloids |
| Deep Smiles | COcccccc6))C=O)cncccc6ccOC))cc6OC)))OC |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Isoquinolines and derivatives |
| Scaffold Graph Node Level | OC(C1CCCCC1)C1NCCC2CCCCC21 |
| Classyfire Subclass | Benzylisoquinolines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 465.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (4-methoxyphenyl)-(5,6,7-trimethoxyisoquinolin-1-yl)methanone |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H19NO5 |
| Scaffold Graph Node Bond Level | O=C(c1ccccc1)c1nccc2ccccc12 |
| Inchi Key | XQBHRWCIOAUHCK-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | thalimicrinone |
| Esol Class | Moderately soluble |
| Functional Groups | cC(c)=O, cOC, cnc |
| Compound Name | Methanone, (4-methoxyphenyl)(5,6,7-trimethoxy-1-isoquinolinyl)- |
| Exact Mass | 353.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 353.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 353.4 |
| 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/C20H19NO5/c1-23-13-7-5-12(6-8-13)18(22)17-15-11-16(24-2)20(26-4)19(25-3)14(15)9-10-21-17/h5-11H,1-4H3 |
| Smiles | COC1=CC=C(C=C1)C(=O)C2=NC=CC3=C(C(=C(C=C32)OC)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 Thalictrum Minus (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729