1-(1,3-benzodioxole-5-carbonyl)-6,7-dihydroxyisoquinoline-3-carboxylic acid

C18H11NO7 — CID 135405225

IUPAC1-(1,3-benzodioxole-5-carbonyl)-6,7-dihydroxyisoquinoline-3-carboxylic acid
SMILESO=C(O)c1cc2cc(O)c(O)cc2c(C(=O)c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C18H11NO7/c20-12-4-9-3-11(18(23)24)19-16(10(9)6-13(12)21)17(22)8-1-2-14-15(5-8)26-7-25-14/h1-6,20-21H,7H2,(H,23,24)
InChIKeyBDRHEHSJXWNJDT-UHFFFAOYSA-N
MW353.29 g/mol
LogP2.30
Rot. Bonds3

About 1-(1,3-benzodioxole-5-carbonyl)-6,7-dihydroxyisoquinoline-3-carboxylic acid

1-(1,3-benzodioxole-5-carbonyl)-6,7-dihydroxyisoquinoline-3-carboxylic acid (PubChem CID 135405225) has the molecular formula C18H11NO7 and a molecular weight of 353.29 g/mol. Its IUPAC name is 1-(1,3-benzodioxole-5-carbonyl)-6,7-dihydroxyisoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-(1,3-benzodioxole-5-carbonyl)-6,7-dihydroxyisoquinoline-3-carboxylic acid
PubChem CID135405225
Molecular FormulaC18H11NO7
Molecular Weight353.29 g/mol
Exact Mass353.05
IUPAC Name1-(1,3-benzodioxole-5-carbonyl)-6,7-dihydroxyisoquinoline-3-carboxylic acid
SMILESO=C(O)c1cc2cc(O)c(O)cc2c(C(=O)c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C18H11NO7/c20-12-4-9-3-11(18(23)24)19-16(10(9)6-13(12)21)17(22)8-1-2-14-15(5-8)26-7-25-14/h1-6,20-21H,7H2,(H,23,24)
InChIKeyBDRHEHSJXWNJDT-UHFFFAOYSA-N
XLogP2.30
TPSA126.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.29
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-(1,3-benzodioxole-5-carbonyl)-6,7-dihydroxyisoquinoline-3-carboxylic acid?
The IUPAC name of 1-(1,3-benzodioxole-5-carbonyl)-6,7-dihydroxyisoquinoline-3-carboxylic acid (CID 135405225) is 1-(1,3-benzodioxole-5-carbonyl)-6,7-dihydroxyisoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-(1,3-benzodioxole-5-carbonyl)-6,7-dihydroxyisoquinoline-3-carboxylic acid?
The canonical SMILES for 1-(1,3-benzodioxole-5-carbonyl)-6,7-dihydroxyisoquinoline-3-carboxylic acid is O=C(O)c1cc2cc(O)c(O)cc2c(C(=O)c2ccc3c(c2)OCO3)n1.
What is the InChIKey of 1-(1,3-benzodioxole-5-carbonyl)-6,7-dihydroxyisoquinoline-3-carboxylic acid?
The InChIKey is BDRHEHSJXWNJDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11NO7/c20-12-4-9-3-11(18(23)24)19-16(10(9)6-13(12)21)17(22)8-1-2-14-15(5-8)26-7-25-14/h1-6,20-21H,7H2,(H,23,24).
What are the key properties of 1-(1,3-benzodioxole-5-carbonyl)-6,7-dihydroxyisoquinoline-3-carboxylic acid?
1-(1,3-benzodioxole-5-carbonyl)-6,7-dihydroxyisoquinoline-3-carboxylic acid has a molecular weight of 353.29 g/mol, XLogP of 2.30, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxole-5-carbonyl)-6,7-dihydroxyisoquinoline-3-carboxylic acid is sourced from PubChem (CID 135405225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).