1-[(4-hydroxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinoline-6,7-diol

C17H19NO3 — CID 10589195

IUPAC1-[(4-hydroxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinoline-6,7-diol
SMILESCN1CCc2cc(O)c(O)cc2C1Cc1ccc(O)cc1
InChIInChI=1S/C17H19NO3/c1-18-7-6-12-9-16(20)17(21)10-14(12)15(18)8-11-2-4-13(19)5-3-11/h2-5,9-10,15,19-21H,6-8H2,1H3
InChIKeyIIOUIJTYVIHHEI-UHFFFAOYSA-N
MW285.34 g/mol
LogP2.58
Rot. Bonds2

About 1-[(4-hydroxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinoline-6,7-diol

1-[(4-hydroxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinoline-6,7-diol (PubChem CID 10589195) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is 1-[(4-hydroxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinoline-6,7-diol.

Molecular Properties

Compound Name1-[(4-hydroxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinoline-6,7-diol
PubChem CID10589195
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Name1-[(4-hydroxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinoline-6,7-diol
SMILESCN1CCc2cc(O)c(O)cc2C1Cc1ccc(O)cc1
InChIInChI=1S/C17H19NO3/c1-18-7-6-12-9-16(20)17(21)10-14(12)15(18)8-11-2-4-13(19)5-3-11/h2-5,9-10,15,19-21H,6-8H2,1H3
InChIKeyIIOUIJTYVIHHEI-UHFFFAOYSA-N
XLogP2.58
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-hydroxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinoline-6,7-diol?
The IUPAC name of 1-[(4-hydroxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinoline-6,7-diol (CID 10589195) is 1-[(4-hydroxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinoline-6,7-diol.
What is the SMILES notation for 1-[(4-hydroxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinoline-6,7-diol?
The canonical SMILES for 1-[(4-hydroxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinoline-6,7-diol is CN1CCc2cc(O)c(O)cc2C1Cc1ccc(O)cc1.
What is the InChIKey of 1-[(4-hydroxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinoline-6,7-diol?
The InChIKey is IIOUIJTYVIHHEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3/c1-18-7-6-12-9-16(20)17(21)10-14(12)15(18)8-11-2-4-13(19)5-3-11/h2-5,9-10,15,19-21H,6-8H2,1H3.
What are the key properties of 1-[(4-hydroxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinoline-6,7-diol?
1-[(4-hydroxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinoline-6,7-diol has a molecular weight of 285.34 g/mol, XLogP of 2.58, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-hydroxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinoline-6,7-diol is sourced from PubChem (CID 10589195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).