6-bromo-2-(cyclohexylmethyl)-1-oxo-4-phenylisoquinoline-3-carboxylic acid

C23H22BrNO3 — CID 23060985

IUPAC6-bromo-2-(cyclohexylmethyl)-1-oxo-4-phenylisoquinoline-3-carboxylic acid
SMILESO=C(O)c1c(-c2ccccc2)c2cc(Br)ccc2c(=O)n1CC1CCCCC1
InChIInChI=1S/C23H22BrNO3/c24-17-11-12-18-19(13-17)20(16-9-5-2-6-10-16)21(23(27)28)25(22(18)26)14-15-7-3-1-4-8-15/h2,5-6,9-13,15H,1,3-4,7-8,14H2,(H,27,28)
InChIKeyRNYKZORPQQHVQC-UHFFFAOYSA-N
MW440.34 g/mol
LogP5.71
Rot. Bonds4

About 6-bromo-2-(cyclohexylmethyl)-1-oxo-4-phenylisoquinoline-3-carboxylic acid

6-bromo-2-(cyclohexylmethyl)-1-oxo-4-phenylisoquinoline-3-carboxylic acid (PubChem CID 23060985) has the molecular formula C23H22BrNO3 and a molecular weight of 440.34 g/mol. Its IUPAC name is 6-bromo-2-(cyclohexylmethyl)-1-oxo-4-phenylisoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-bromo-2-(cyclohexylmethyl)-1-oxo-4-phenylisoquinoline-3-carboxylic acid
PubChem CID23060985
Molecular FormulaC23H22BrNO3
Molecular Weight440.34 g/mol
Exact Mass439.08
IUPAC Name6-bromo-2-(cyclohexylmethyl)-1-oxo-4-phenylisoquinoline-3-carboxylic acid
SMILESO=C(O)c1c(-c2ccccc2)c2cc(Br)ccc2c(=O)n1CC1CCCCC1
InChIInChI=1S/C23H22BrNO3/c24-17-11-12-18-19(13-17)20(16-9-5-2-6-10-16)21(23(27)28)25(22(18)26)14-15-7-3-1-4-8-15/h2,5-6,9-13,15H,1,3-4,7-8,14H2,(H,27,28)
InChIKeyRNYKZORPQQHVQC-UHFFFAOYSA-N
XLogP5.71
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.34
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(cyclohexylmethyl)-1-oxo-4-phenylisoquinoline-3-carboxylic acid?
The IUPAC name of 6-bromo-2-(cyclohexylmethyl)-1-oxo-4-phenylisoquinoline-3-carboxylic acid (CID 23060985) is 6-bromo-2-(cyclohexylmethyl)-1-oxo-4-phenylisoquinoline-3-carboxylic acid.
What is the SMILES notation for 6-bromo-2-(cyclohexylmethyl)-1-oxo-4-phenylisoquinoline-3-carboxylic acid?
The canonical SMILES for 6-bromo-2-(cyclohexylmethyl)-1-oxo-4-phenylisoquinoline-3-carboxylic acid is O=C(O)c1c(-c2ccccc2)c2cc(Br)ccc2c(=O)n1CC1CCCCC1.
What is the InChIKey of 6-bromo-2-(cyclohexylmethyl)-1-oxo-4-phenylisoquinoline-3-carboxylic acid?
The InChIKey is RNYKZORPQQHVQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrNO3/c24-17-11-12-18-19(13-17)20(16-9-5-2-6-10-16)21(23(27)28)25(22(18)26)14-15-7-3-1-4-8-15/h2,5-6,9-13,15H,1,3-4,7-8,14H2,(H,27,28).
What are the key properties of 6-bromo-2-(cyclohexylmethyl)-1-oxo-4-phenylisoquinoline-3-carboxylic acid?
6-bromo-2-(cyclohexylmethyl)-1-oxo-4-phenylisoquinoline-3-carboxylic acid has a molecular weight of 440.34 g/mol, XLogP of 5.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(cyclohexylmethyl)-1-oxo-4-phenylisoquinoline-3-carboxylic acid is sourced from PubChem (CID 23060985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).