7-Isoquinolinol, 1,2,3,4-tetrahydro-1-((4-hydroxy-3-methoxyphenyl)methyl)-6-methoxy-2-methyl-, (+-)-
PubChem CID: 14357386
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| Compound Synonyms | Orientaline, 20938-53-8, 7-Isoquinolinol, 1,2,3,4-tetrahydro-1-((4-hydroxy-3-methoxyphenyl)methyl)-6-methoxy-2-methyl-, (+-)-, CHEMBL4063429, DTXSID70943233, 27003-74-3, 1-[(4-hydroxy-3-methoxyphenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol, AK-906/20892011, [1R,(-)]-1,2,3,4-Tetrahydro-1-[(4-hydroxy-3-methoxyphenyl)methyl]-6-methoxy-2-methylisoquinoline-7-ol, 1-[(4-Hydroxy-3-methoxyphenyl)methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 62.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CC2CCCC3CCCCC32)CC1 |
| Np Classifier Class | Isoquinoline alkaloids, Tetrahydroisoquinoline alkaloids |
| Deep Smiles | COcccCCNCc6cc%10O))))Ccccccc6)OC)))O)))))))C |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Isoquinolines and derivatives |
| Scaffold Graph Node Level | C1CCC(CC2NCCC3CCCCC32)CC1 |
| Classyfire Subclass | Benzylisoquinolines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 407.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-[(4-hydroxy-3-methoxyphenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H23NO4 |
| Scaffold Graph Node Bond Level | c1ccc(CC2NCCc3ccccc32)cc1 |
| Inchi Key | RUPUUZZJJXCDHS-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | orientaline |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, cO, cOC |
| Compound Name | 7-Isoquinolinol, 1,2,3,4-tetrahydro-1-((4-hydroxy-3-methoxyphenyl)methyl)-6-methoxy-2-methyl-, (+-)- |
| Exact Mass | 329.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 329.163 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 329.4 |
| 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/C19H23NO4/c1-20-7-6-13-10-19(24-3)17(22)11-14(13)15(20)8-12-4-5-16(21)18(9-12)23-2/h4-5,9-11,15,21-22H,6-8H2,1-3H3 |
| Smiles | CN1CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)O)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 Cryptocarya Amygdalina (Plant) Rel Props:Reference:ISBN:9788172360481; ISBN:9788185042114 - 2. Outgoing r'ship
FOUND_INto/from Erythrina Arborescens (Plant) Rel Props:Reference:ISBN:9788185042084 - 3. Outgoing r'ship
FOUND_INto/from Papaver Somniferum (Plant) Rel Props:Reference:ISBN:9788172363130