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

C18H12BrNO7 — CID 135465667

IUPAC5-bromo-1-(3,4-dihydroxybenzoyl)-6-hydroxy-7-methoxyisoquinoline-3-carboxylic acid
SMILESCOc1cc2c(C(=O)c3ccc(O)c(O)c3)nc(C(=O)O)cc2c(Br)c1O
InChIInChI=1S/C18H12BrNO7/c1-27-13-6-9-8(14(19)17(13)24)5-10(18(25)26)20-15(9)16(23)7-2-3-11(21)12(22)4-7/h2-6,21-22,24H,1H3,(H,25,26)
InChIKeyGUWSZCONKNJQQX-UHFFFAOYSA-N
MW434.20 g/mol
LogP3.05
Rot. Bonds4

About 5-bromo-1-(3,4-dihydroxybenzoyl)-6-hydroxy-7-methoxyisoquinoline-3-carboxylic acid

5-bromo-1-(3,4-dihydroxybenzoyl)-6-hydroxy-7-methoxyisoquinoline-3-carboxylic acid (PubChem CID 135465667) has the molecular formula C18H12BrNO7 and a molecular weight of 434.20 g/mol. Its IUPAC name is 5-bromo-1-(3,4-dihydroxybenzoyl)-6-hydroxy-7-methoxyisoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name5-bromo-1-(3,4-dihydroxybenzoyl)-6-hydroxy-7-methoxyisoquinoline-3-carboxylic acid
PubChem CID135465667
Molecular FormulaC18H12BrNO7
Molecular Weight434.20 g/mol
Exact Mass432.98
IUPAC Name5-bromo-1-(3,4-dihydroxybenzoyl)-6-hydroxy-7-methoxyisoquinoline-3-carboxylic acid
SMILESCOc1cc2c(C(=O)c3ccc(O)c(O)c3)nc(C(=O)O)cc2c(Br)c1O
InChIInChI=1S/C18H12BrNO7/c1-27-13-6-9-8(14(19)17(13)24)5-10(18(25)26)20-15(9)16(23)7-2-3-11(21)12(22)4-7/h2-6,21-22,24H,1H3,(H,25,26)
InChIKeyGUWSZCONKNJQQX-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 5-bromo-1-(3,4-dihydroxybenzoyl)-6-hydroxy-7-methoxyisoquinoline-3-carboxylic acid?
The IUPAC name of 5-bromo-1-(3,4-dihydroxybenzoyl)-6-hydroxy-7-methoxyisoquinoline-3-carboxylic acid (CID 135465667) is 5-bromo-1-(3,4-dihydroxybenzoyl)-6-hydroxy-7-methoxyisoquinoline-3-carboxylic acid.
What is the SMILES notation for 5-bromo-1-(3,4-dihydroxybenzoyl)-6-hydroxy-7-methoxyisoquinoline-3-carboxylic acid?
The canonical SMILES for 5-bromo-1-(3,4-dihydroxybenzoyl)-6-hydroxy-7-methoxyisoquinoline-3-carboxylic acid is COc1cc2c(C(=O)c3ccc(O)c(O)c3)nc(C(=O)O)cc2c(Br)c1O.
What is the InChIKey of 5-bromo-1-(3,4-dihydroxybenzoyl)-6-hydroxy-7-methoxyisoquinoline-3-carboxylic acid?
The InChIKey is GUWSZCONKNJQQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrNO7/c1-27-13-6-9-8(14(19)17(13)24)5-10(18(25)26)20-15(9)16(23)7-2-3-11(21)12(22)4-7/h2-6,21-22,24H,1H3,(H,25,26).
What are the key properties of 5-bromo-1-(3,4-dihydroxybenzoyl)-6-hydroxy-7-methoxyisoquinoline-3-carboxylic acid?
5-bromo-1-(3,4-dihydroxybenzoyl)-6-hydroxy-7-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 5-bromo-1-(3,4-dihydroxybenzoyl)-6-hydroxy-7-methoxyisoquinoline-3-carboxylic acid is sourced from PubChem (CID 135465667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).