(1R)-6-Methoxy-1-((4-methoxyphenyl)methyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol
PubChem CID: 177088
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| Compound Synonyms | 19879-50-6, (1R)-6-Methoxy-1-((4-methoxyphenyl)methyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol, (1R)-6-methoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol, 7-Isoquinolinol, 1,2,3,4-tetrahydro-6-methoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-, (1R)-, N-Demethylcolletine, R-N-Demethylcollettine, (-)-N-Demethylcolletine, DTXSID90173631 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 41.9 |
| 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 | COcccccc6))C[C@H]NC)CCcc6ccO)cc6)OC |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Isoquinolines and derivatives |
| Scaffold Graph Node Level | C1CCC(CC2NCCC3CCCCC32)CC1 |
| Classyfire Subclass | Benzylisoquinolines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 370.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (1R)-6-methoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H23NO3 |
| Scaffold Graph Node Bond Level | c1ccc(CC2NCCc3ccccc32)cc1 |
| Inchi Key | DLDZDBDYUZLISX-QGZVFWFLSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | 4'methyl-n-methylcoclaurine |
| Esol Class | Moderately soluble |
| Functional Groups | CN(C)C, cO, cOC |
| Compound Name | (1R)-6-Methoxy-1-((4-methoxyphenyl)methyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol |
| Exact Mass | 313.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 313.168 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 313.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C19H23NO3/c1-20-9-8-14-11-19(23-3)18(21)12-16(14)17(20)10-13-4-6-15(22-2)7-5-13/h4-7,11-12,17,21H,8-10H2,1-3H3/t17-/m1/s1 |
| Smiles | CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC=C(C=C3)OC)O)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 Nelumbo Nucifera (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279