6-bromo-4-butoxy-2-(cyclopropylmethyl)-1-oxoisoquinoline-3-carboxylic acid

C18H20BrNO4 — CID 22175746

IUPAC6-bromo-4-butoxy-2-(cyclopropylmethyl)-1-oxoisoquinoline-3-carboxylic acid
SMILESCCCCOc1c(C(=O)O)n(CC2CC2)c(=O)c2ccc(Br)cc12
InChIInChI=1S/C18H20BrNO4/c1-2-3-8-24-16-14-9-12(19)6-7-13(14)17(21)20(10-11-4-5-11)15(16)18(22)23/h6-7,9,11H,2-5,8,10H2,1H3,(H,22,23)
InChIKeyJRXBPEBAAXEUSV-UHFFFAOYSA-N
MW394.27 g/mol
LogP4.05
Rot. Bonds7

About 6-bromo-4-butoxy-2-(cyclopropylmethyl)-1-oxoisoquinoline-3-carboxylic acid

6-bromo-4-butoxy-2-(cyclopropylmethyl)-1-oxoisoquinoline-3-carboxylic acid (PubChem CID 22175746) has the molecular formula C18H20BrNO4 and a molecular weight of 394.27 g/mol. Its IUPAC name is 6-bromo-4-butoxy-2-(cyclopropylmethyl)-1-oxoisoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-bromo-4-butoxy-2-(cyclopropylmethyl)-1-oxoisoquinoline-3-carboxylic acid
PubChem CID22175746
Molecular FormulaC18H20BrNO4
Molecular Weight394.27 g/mol
Exact Mass393.06
IUPAC Name6-bromo-4-butoxy-2-(cyclopropylmethyl)-1-oxoisoquinoline-3-carboxylic acid
SMILESCCCCOc1c(C(=O)O)n(CC2CC2)c(=O)c2ccc(Br)cc12
InChIInChI=1S/C18H20BrNO4/c1-2-3-8-24-16-14-9-12(19)6-7-13(14)17(21)20(10-11-4-5-11)15(16)18(22)23/h6-7,9,11H,2-5,8,10H2,1H3,(H,22,23)
InChIKeyJRXBPEBAAXEUSV-UHFFFAOYSA-N
XLogP4.05
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.27
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-butoxy-2-(cyclopropylmethyl)-1-oxoisoquinoline-3-carboxylic acid?
The IUPAC name of 6-bromo-4-butoxy-2-(cyclopropylmethyl)-1-oxoisoquinoline-3-carboxylic acid (CID 22175746) is 6-bromo-4-butoxy-2-(cyclopropylmethyl)-1-oxoisoquinoline-3-carboxylic acid.
What is the SMILES notation for 6-bromo-4-butoxy-2-(cyclopropylmethyl)-1-oxoisoquinoline-3-carboxylic acid?
The canonical SMILES for 6-bromo-4-butoxy-2-(cyclopropylmethyl)-1-oxoisoquinoline-3-carboxylic acid is CCCCOc1c(C(=O)O)n(CC2CC2)c(=O)c2ccc(Br)cc12.
What is the InChIKey of 6-bromo-4-butoxy-2-(cyclopropylmethyl)-1-oxoisoquinoline-3-carboxylic acid?
The InChIKey is JRXBPEBAAXEUSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNO4/c1-2-3-8-24-16-14-9-12(19)6-7-13(14)17(21)20(10-11-4-5-11)15(16)18(22)23/h6-7,9,11H,2-5,8,10H2,1H3,(H,22,23).
What are the key properties of 6-bromo-4-butoxy-2-(cyclopropylmethyl)-1-oxoisoquinoline-3-carboxylic acid?
6-bromo-4-butoxy-2-(cyclopropylmethyl)-1-oxoisoquinoline-3-carboxylic acid has a molecular weight of 394.27 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-butoxy-2-(cyclopropylmethyl)-1-oxoisoquinoline-3-carboxylic acid is sourced from PubChem (CID 22175746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).