6,7-dihydroxy-1-(naphthalene-1-carbonyl)isoquinoline-3-carboxylic acid

C21H13NO5 — CID 135409801

IUPAC6,7-dihydroxy-1-(naphthalene-1-carbonyl)isoquinoline-3-carboxylic acid
SMILESO=C(O)c1cc2cc(O)c(O)cc2c(C(=O)c2cccc3ccccc23)n1
InChIInChI=1S/C21H13NO5/c23-17-9-12-8-16(21(26)27)22-19(15(12)10-18(17)24)20(25)14-7-3-5-11-4-1-2-6-13(11)14/h1-10,23-24H,(H,26,27)
InChIKeyPJXFJCFLPQNCFQ-UHFFFAOYSA-N
MW359.34 g/mol
LogP3.73
Rot. Bonds3

About 6,7-dihydroxy-1-(naphthalene-1-carbonyl)isoquinoline-3-carboxylic acid

6,7-dihydroxy-1-(naphthalene-1-carbonyl)isoquinoline-3-carboxylic acid (PubChem CID 135409801) has the molecular formula C21H13NO5 and a molecular weight of 359.34 g/mol. Its IUPAC name is 6,7-dihydroxy-1-(naphthalene-1-carbonyl)isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name6,7-dihydroxy-1-(naphthalene-1-carbonyl)isoquinoline-3-carboxylic acid
PubChem CID135409801
Molecular FormulaC21H13NO5
Molecular Weight359.34 g/mol
Exact Mass359.08
IUPAC Name6,7-dihydroxy-1-(naphthalene-1-carbonyl)isoquinoline-3-carboxylic acid
SMILESO=C(O)c1cc2cc(O)c(O)cc2c(C(=O)c2cccc3ccccc23)n1
InChIInChI=1S/C21H13NO5/c23-17-9-12-8-16(21(26)27)22-19(15(12)10-18(17)24)20(25)14-7-3-5-11-4-1-2-6-13(11)14/h1-10,23-24H,(H,26,27)
InChIKeyPJXFJCFLPQNCFQ-UHFFFAOYSA-N
XLogP3.73
TPSA107.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.34
LogP ≤ 53.73
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 6,7-dihydroxy-1-(naphthalene-1-carbonyl)isoquinoline-3-carboxylic acid?
The IUPAC name of 6,7-dihydroxy-1-(naphthalene-1-carbonyl)isoquinoline-3-carboxylic acid (CID 135409801) is 6,7-dihydroxy-1-(naphthalene-1-carbonyl)isoquinoline-3-carboxylic acid.
What is the SMILES notation for 6,7-dihydroxy-1-(naphthalene-1-carbonyl)isoquinoline-3-carboxylic acid?
The canonical SMILES for 6,7-dihydroxy-1-(naphthalene-1-carbonyl)isoquinoline-3-carboxylic acid is O=C(O)c1cc2cc(O)c(O)cc2c(C(=O)c2cccc3ccccc23)n1.
What is the InChIKey of 6,7-dihydroxy-1-(naphthalene-1-carbonyl)isoquinoline-3-carboxylic acid?
The InChIKey is PJXFJCFLPQNCFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13NO5/c23-17-9-12-8-16(21(26)27)22-19(15(12)10-18(17)24)20(25)14-7-3-5-11-4-1-2-6-13(11)14/h1-10,23-24H,(H,26,27).
What are the key properties of 6,7-dihydroxy-1-(naphthalene-1-carbonyl)isoquinoline-3-carboxylic acid?
6,7-dihydroxy-1-(naphthalene-1-carbonyl)isoquinoline-3-carboxylic acid has a molecular weight of 359.34 g/mol, XLogP of 3.73, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dihydroxy-1-(naphthalene-1-carbonyl)isoquinoline-3-carboxylic acid is sourced from PubChem (CID 135409801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).