1-[(3,4-dihydroxyphenyl)methyl]-6,7-dihydroxyisoquinoline-3-carboxylic acid

C17H13NO6 — CID 135490873

IUPAC1-[(3,4-dihydroxyphenyl)methyl]-6,7-dihydroxyisoquinoline-3-carboxylic acid
SMILESO=C(O)c1cc2cc(O)c(O)cc2c(Cc2ccc(O)c(O)c2)n1
InChIInChI=1S/C17H13NO6/c19-13-2-1-8(4-14(13)20)3-11-10-7-16(22)15(21)6-9(10)5-12(18-11)17(23)24/h1-2,4-7,19-22H,3H2,(H,23,24)
InChIKeyWKANIWASZPCCLQ-UHFFFAOYSA-N
MW327.29 g/mol
LogP2.35
Rot. Bonds3

About 1-[(3,4-dihydroxyphenyl)methyl]-6,7-dihydroxyisoquinoline-3-carboxylic acid

1-[(3,4-dihydroxyphenyl)methyl]-6,7-dihydroxyisoquinoline-3-carboxylic acid (PubChem CID 135490873) has the molecular formula C17H13NO6 and a molecular weight of 327.29 g/mol. Its IUPAC name is 1-[(3,4-dihydroxyphenyl)methyl]-6,7-dihydroxyisoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3,4-dihydroxyphenyl)methyl]-6,7-dihydroxyisoquinoline-3-carboxylic acid
PubChem CID135490873
Molecular FormulaC17H13NO6
Molecular Weight327.29 g/mol
Exact Mass327.07
IUPAC Name1-[(3,4-dihydroxyphenyl)methyl]-6,7-dihydroxyisoquinoline-3-carboxylic acid
SMILESO=C(O)c1cc2cc(O)c(O)cc2c(Cc2ccc(O)c(O)c2)n1
InChIInChI=1S/C17H13NO6/c19-13-2-1-8(4-14(13)20)3-11-10-7-16(22)15(21)6-9(10)5-12(18-11)17(23)24/h1-2,4-7,19-22H,3H2,(H,23,24)
InChIKeyWKANIWASZPCCLQ-UHFFFAOYSA-N
XLogP2.35
TPSA131.11 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.29
LogP ≤ 52.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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-[(3,4-dihydroxyphenyl)methyl]-6,7-dihydroxyisoquinoline-3-carboxylic acid?
The IUPAC name of 1-[(3,4-dihydroxyphenyl)methyl]-6,7-dihydroxyisoquinoline-3-carboxylic acid (CID 135490873) is 1-[(3,4-dihydroxyphenyl)methyl]-6,7-dihydroxyisoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-[(3,4-dihydroxyphenyl)methyl]-6,7-dihydroxyisoquinoline-3-carboxylic acid?
The canonical SMILES for 1-[(3,4-dihydroxyphenyl)methyl]-6,7-dihydroxyisoquinoline-3-carboxylic acid is O=C(O)c1cc2cc(O)c(O)cc2c(Cc2ccc(O)c(O)c2)n1.
What is the InChIKey of 1-[(3,4-dihydroxyphenyl)methyl]-6,7-dihydroxyisoquinoline-3-carboxylic acid?
The InChIKey is WKANIWASZPCCLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO6/c19-13-2-1-8(4-14(13)20)3-11-10-7-16(22)15(21)6-9(10)5-12(18-11)17(23)24/h1-2,4-7,19-22H,3H2,(H,23,24).
What are the key properties of 1-[(3,4-dihydroxyphenyl)methyl]-6,7-dihydroxyisoquinoline-3-carboxylic acid?
1-[(3,4-dihydroxyphenyl)methyl]-6,7-dihydroxyisoquinoline-3-carboxylic acid has a molecular weight of 327.29 g/mol, XLogP of 2.35, 3 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dihydroxyphenyl)methyl]-6,7-dihydroxyisoquinoline-3-carboxylic acid is sourced from PubChem (CID 135490873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).