8-bromo-1-(3,4-dihydroxybenzoyl)-7-hydroxy-6-methoxyisoquinoline-3-carboxylic acid

C18H12BrNO7 — CID 135437180

IUPAC8-bromo-1-(3,4-dihydroxybenzoyl)-7-hydroxy-6-methoxyisoquinoline-3-carboxylic acid
SMILESCOc1cc2cc(C(=O)O)nc(C(=O)c3ccc(O)c(O)c3)c2c(Br)c1O
InChIInChI=1S/C18H12BrNO7/c1-27-12-6-8-4-9(18(25)26)20-15(13(8)14(19)17(12)24)16(23)7-2-3-10(21)11(22)5-7/h2-6,21-22,24H,1H3,(H,25,26)
InChIKeyIJKZXTUQQILWMJ-UHFFFAOYSA-N
MW434.20 g/mol
LogP3.05
Rot. Bonds4

About 8-bromo-1-(3,4-dihydroxybenzoyl)-7-hydroxy-6-methoxyisoquinoline-3-carboxylic acid

8-bromo-1-(3,4-dihydroxybenzoyl)-7-hydroxy-6-methoxyisoquinoline-3-carboxylic acid (PubChem CID 135437180) has the molecular formula C18H12BrNO7 and a molecular weight of 434.20 g/mol. Its IUPAC name is 8-bromo-1-(3,4-dihydroxybenzoyl)-7-hydroxy-6-methoxyisoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name8-bromo-1-(3,4-dihydroxybenzoyl)-7-hydroxy-6-methoxyisoquinoline-3-carboxylic acid
PubChem CID135437180
Molecular FormulaC18H12BrNO7
Molecular Weight434.20 g/mol
Exact Mass432.98
IUPAC Name8-bromo-1-(3,4-dihydroxybenzoyl)-7-hydroxy-6-methoxyisoquinoline-3-carboxylic acid
SMILESCOc1cc2cc(C(=O)O)nc(C(=O)c3ccc(O)c(O)c3)c2c(Br)c1O
InChIInChI=1S/C18H12BrNO7/c1-27-12-6-8-4-9(18(25)26)20-15(13(8)14(19)17(12)24)16(23)7-2-3-10(21)11(22)5-7/h2-6,21-22,24H,1H3,(H,25,26)
InChIKeyIJKZXTUQQILWMJ-UHFFFAOYSA-N
XLogP3.05
TPSA137.18 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.20
LogP ≤ 53.05
H-Bond Donors ≤ 54
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 8-bromo-1-(3,4-dihydroxybenzoyl)-7-hydroxy-6-methoxyisoquinoline-3-carboxylic acid?
The IUPAC name of 8-bromo-1-(3,4-dihydroxybenzoyl)-7-hydroxy-6-methoxyisoquinoline-3-carboxylic acid (CID 135437180) is 8-bromo-1-(3,4-dihydroxybenzoyl)-7-hydroxy-6-methoxyisoquinoline-3-carboxylic acid.
What is the SMILES notation for 8-bromo-1-(3,4-dihydroxybenzoyl)-7-hydroxy-6-methoxyisoquinoline-3-carboxylic acid?
The canonical SMILES for 8-bromo-1-(3,4-dihydroxybenzoyl)-7-hydroxy-6-methoxyisoquinoline-3-carboxylic acid is COc1cc2cc(C(=O)O)nc(C(=O)c3ccc(O)c(O)c3)c2c(Br)c1O.
What is the InChIKey of 8-bromo-1-(3,4-dihydroxybenzoyl)-7-hydroxy-6-methoxyisoquinoline-3-carboxylic acid?
The InChIKey is IJKZXTUQQILWMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrNO7/c1-27-12-6-8-4-9(18(25)26)20-15(13(8)14(19)17(12)24)16(23)7-2-3-10(21)11(22)5-7/h2-6,21-22,24H,1H3,(H,25,26).
What are the key properties of 8-bromo-1-(3,4-dihydroxybenzoyl)-7-hydroxy-6-methoxyisoquinoline-3-carboxylic acid?
8-bromo-1-(3,4-dihydroxybenzoyl)-7-hydroxy-6-methoxyisoquinoline-3-carboxylic acid has a molecular weight of 434.20 g/mol, XLogP of 3.05, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-1-(3,4-dihydroxybenzoyl)-7-hydroxy-6-methoxyisoquinoline-3-carboxylic acid is sourced from PubChem (CID 135437180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).