1-[(3,4-dihydroxyphenyl)methyl]isoquinoline-6,7-diol

C16H13NO4 — CID 5459346

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IUPAC1-[(3,4-dihydroxyphenyl)methyl]isoquinoline-6,7-diol
SMILESOc1ccc(Cc2nccc3cc(O)c(O)cc23)cc1O
InChIInChI=1S/C16H13NO4/c18-13-2-1-9(6-14(13)19)5-12-11-8-16(21)15(20)7-10(11)3-4-17-12/h1-4,6-8,18-21H,5H2
InChIKeyMXQKCNCLQIHHJA-UHFFFAOYSA-N
MW283.28 g/mol
LogP2.65
Rot. Bonds2

About 1-[(3,4-dihydroxyphenyl)methyl]isoquinoline-6,7-diol

1-[(3,4-dihydroxyphenyl)methyl]isoquinoline-6,7-diol (PubChem CID 5459346) has the molecular formula C16H13NO4 and a molecular weight of 283.28 g/mol. Its IUPAC name is 1-[(3,4-dihydroxyphenyl)methyl]isoquinoline-6,7-diol.

Molecular Properties

Compound Name1-[(3,4-dihydroxyphenyl)methyl]isoquinoline-6,7-diol
PubChem CID5459346
Molecular FormulaC16H13NO4
Molecular Weight283.28 g/mol
Exact Mass283.08
IUPAC Name1-[(3,4-dihydroxyphenyl)methyl]isoquinoline-6,7-diol
SMILESOc1ccc(Cc2nccc3cc(O)c(O)cc23)cc1O
InChIInChI=1S/C16H13NO4/c18-13-2-1-9(6-14(13)19)5-12-11-8-16(21)15(20)7-10(11)3-4-17-12/h1-4,6-8,18-21H,5H2
InChIKeyMXQKCNCLQIHHJA-UHFFFAOYSA-N
XLogP2.65
TPSA93.81 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 52.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Papaverine
CID 4680
Papaverine Hydrochloride
CID 6084
Ethaverine
CID 3280
Ethaverine Hydrochloride
CID 5702159
Columbamine
CID 72310
4,4'-Dihydroxydiphenyl(2-pyridyl)methane
CID 69046
Isoquinolin-5-ol
CID 30386
Jatrorrhizine
CID 72323
6,7-Dimethoxy-1-methylisoquinoline
CID 20725
alpha-(3,4-Dimethoxyphenyl)-6,7-dimethoxy-1-isoquinolinemethanol
CID 275192
Jatrorrhizine Chloride
CID 371256
Stepharanine
CID 10358881

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dihydroxyphenyl)methyl]isoquinoline-6,7-diol?
The IUPAC name of 1-[(3,4-dihydroxyphenyl)methyl]isoquinoline-6,7-diol (CID 5459346) is 1-[(3,4-dihydroxyphenyl)methyl]isoquinoline-6,7-diol.
What is the SMILES notation for 1-[(3,4-dihydroxyphenyl)methyl]isoquinoline-6,7-diol?
The canonical SMILES for 1-[(3,4-dihydroxyphenyl)methyl]isoquinoline-6,7-diol is Oc1ccc(Cc2nccc3cc(O)c(O)cc23)cc1O.
What is the InChIKey of 1-[(3,4-dihydroxyphenyl)methyl]isoquinoline-6,7-diol?
The InChIKey is MXQKCNCLQIHHJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO4/c18-13-2-1-9(6-14(13)19)5-12-11-8-16(21)15(20)7-10(11)3-4-17-12/h1-4,6-8,18-21H,5H2.
What are the key properties of 1-[(3,4-dihydroxyphenyl)methyl]isoquinoline-6,7-diol?
1-[(3,4-dihydroxyphenyl)methyl]isoquinoline-6,7-diol has a molecular weight of 283.28 g/mol, XLogP of 2.65, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dihydroxyphenyl)methyl]isoquinoline-6,7-diol is sourced from PubChem (CID 5459346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).