4-[[(1R)-6-methoxy-1,2,3,4,5,8-hexahydroisoquinolin-2-ium-1-yl]methyl]phenol

C17H22NO2+ — CID 7203543

IUPAC4-[[(1R)-6-methoxy-1,2,3,4,5,8-hexahydroisoquinolin-2-ium-1-yl]methyl]phenol
SMILESCOC1=CCC2=C(CC[NH2+][C@@H]2Cc2ccc(O)cc2)C1
InChIInChI=1S/C17H21NO2/c1-20-15-6-7-16-13(11-15)8-9-18-17(16)10-12-2-4-14(19)5-3-12/h2-6,17-19H,7-11H2,1H3/p+1/t17-/m1/s1
InChIKeyDYFRJIOGPUMGML-QGZVFWFLSA-O
MW272.37 g/mol
LogP1.89
Rot. Bonds3

About 4-[[(1R)-6-methoxy-1,2,3,4,5,8-hexahydroisoquinolin-2-ium-1-yl]methyl]phenol

4-[[(1R)-6-methoxy-1,2,3,4,5,8-hexahydroisoquinolin-2-ium-1-yl]methyl]phenol (PubChem CID 7203543) has the molecular formula C17H22NO2+ and a molecular weight of 272.37 g/mol. Its IUPAC name is 4-[[(1R)-6-methoxy-1,2,3,4,5,8-hexahydroisoquinolin-2-ium-1-yl]methyl]phenol.

Molecular Properties

Compound Name4-[[(1R)-6-methoxy-1,2,3,4,5,8-hexahydroisoquinolin-2-ium-1-yl]methyl]phenol
PubChem CID7203543
Molecular FormulaC17H22NO2+
Molecular Weight272.37 g/mol
Exact Mass272.16
IUPAC Name4-[[(1R)-6-methoxy-1,2,3,4,5,8-hexahydroisoquinolin-2-ium-1-yl]methyl]phenol
SMILESCOC1=CCC2=C(CC[NH2+][C@@H]2Cc2ccc(O)cc2)C1
InChIInChI=1S/C17H21NO2/c1-20-15-6-7-16-13(11-15)8-9-18-17(16)10-12-2-4-14(19)5-3-12/h2-6,17-19H,7-11H2,1H3/p+1/t17-/m1/s1
InChIKeyDYFRJIOGPUMGML-QGZVFWFLSA-O
XLogP1.89
TPSA46.07 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-6-methoxy-1,2,3,4,5,8-hexahydroisoquinolin-2-ium-1-yl]methyl]phenol?
The IUPAC name of 4-[[(1R)-6-methoxy-1,2,3,4,5,8-hexahydroisoquinolin-2-ium-1-yl]methyl]phenol (CID 7203543) is 4-[[(1R)-6-methoxy-1,2,3,4,5,8-hexahydroisoquinolin-2-ium-1-yl]methyl]phenol.
What is the SMILES notation for 4-[[(1R)-6-methoxy-1,2,3,4,5,8-hexahydroisoquinolin-2-ium-1-yl]methyl]phenol?
The canonical SMILES for 4-[[(1R)-6-methoxy-1,2,3,4,5,8-hexahydroisoquinolin-2-ium-1-yl]methyl]phenol is COC1=CCC2=C(CC[NH2+][C@@H]2Cc2ccc(O)cc2)C1.
What is the InChIKey of 4-[[(1R)-6-methoxy-1,2,3,4,5,8-hexahydroisoquinolin-2-ium-1-yl]methyl]phenol?
The InChIKey is DYFRJIOGPUMGML-QGZVFWFLSA-O. The full InChI is InChI=1S/C17H21NO2/c1-20-15-6-7-16-13(11-15)8-9-18-17(16)10-12-2-4-14(19)5-3-12/h2-6,17-19H,7-11H2,1H3/p+1/t17-/m1/s1.
What are the key properties of 4-[[(1R)-6-methoxy-1,2,3,4,5,8-hexahydroisoquinolin-2-ium-1-yl]methyl]phenol?
4-[[(1R)-6-methoxy-1,2,3,4,5,8-hexahydroisoquinolin-2-ium-1-yl]methyl]phenol has a molecular weight of 272.37 g/mol, XLogP of 1.89, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-6-methoxy-1,2,3,4,5,8-hexahydroisoquinolin-2-ium-1-yl]methyl]phenol is sourced from PubChem (CID 7203543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).