6-bromo-2-[2-(4-cyanophenyl)-2-oxoethyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid

C25H15BrN2O4 — CID 23060657

IUPAC6-bromo-2-[2-(4-cyanophenyl)-2-oxoethyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid
SMILESN#Cc1ccc(C(=O)Cn2c(C(=O)O)c(-c3ccccc3)c3cc(Br)ccc3c2=O)cc1
InChIInChI=1S/C25H15BrN2O4/c26-18-10-11-19-20(12-18)22(17-4-2-1-3-5-17)23(25(31)32)28(24(19)30)14-21(29)16-8-6-15(13-27)7-9-16/h1-12H,14H2,(H,31,32)
InChIKeyWPGMPRISPUOWKE-UHFFFAOYSA-N
MW487.31 g/mol
LogP4.88
Rot. Bonds5

About 6-bromo-2-[2-(4-cyanophenyl)-2-oxoethyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid

6-bromo-2-[2-(4-cyanophenyl)-2-oxoethyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid (PubChem CID 23060657) has the molecular formula C25H15BrN2O4 and a molecular weight of 487.31 g/mol. Its IUPAC name is 6-bromo-2-[2-(4-cyanophenyl)-2-oxoethyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-bromo-2-[2-(4-cyanophenyl)-2-oxoethyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid
PubChem CID23060657
Molecular FormulaC25H15BrN2O4
Molecular Weight487.31 g/mol
Exact Mass486.02
IUPAC Name6-bromo-2-[2-(4-cyanophenyl)-2-oxoethyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid
SMILESN#Cc1ccc(C(=O)Cn2c(C(=O)O)c(-c3ccccc3)c3cc(Br)ccc3c2=O)cc1
InChIInChI=1S/C25H15BrN2O4/c26-18-10-11-19-20(12-18)22(17-4-2-1-3-5-17)23(25(31)32)28(24(19)30)14-21(29)16-8-6-15(13-27)7-9-16/h1-12H,14H2,(H,31,32)
InChIKeyWPGMPRISPUOWKE-UHFFFAOYSA-N
XLogP4.88
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.31
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-acetamidophenyl)methyl]-6-bromo-1-oxo-4-phenylisoquinoline-3-carboxylic acid
CID 23060973
6-bromo-2-[(2-nitrophenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid
CID 23060808
6-bromo-2-[(4-methylsulfinylphenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid
CID 23060870
6-bromo-2-(methylamino)-1-oxo-4-phenylisoquinoline-3-carboxylic acid
CID 23060905
6-bromo-2-[[4-(2-methoxy-2-oxoethoxy)phenyl]methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid
CID 23060638
6-bromo-2-[[4-(methanesulfonamido)phenyl]methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid
CID 23060549
3-acetyl-6-bromo-2-[[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]methyl]-4-phenylisoquinolin-1-one
CID 87717057
methyl 4-[(6-bromo-3-butanoyl-1-oxo-4-phenylisoquinolin-2-yl)methyl]benzoate
CID 69157217
3-acetyl-6-bromo-2-[[4-(hydroxymethyl)phenyl]methyl]-4-phenylisoquinolin-1-one
CID 23060581
2-[(4-carboxyphenyl)methyl]-6-chloro-1-oxo-4-phenylisoquinoline-3-carboxylic acid
CID 23060646
2-[(4-carboxyphenyl)methyl]-6-methyl-1-oxo-4-phenylisoquinoline-3-carboxylic acid
CID 23060606
methyl 6-bromo-2-[[4-(methoxycarbamoyl)phenyl]methyl]-1-oxo-4-phenylisoquinoline-3-carboxylate
CID 87716861

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[2-(4-cyanophenyl)-2-oxoethyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid?
The IUPAC name of 6-bromo-2-[2-(4-cyanophenyl)-2-oxoethyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid (CID 23060657) is 6-bromo-2-[2-(4-cyanophenyl)-2-oxoethyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid.
What is the SMILES notation for 6-bromo-2-[2-(4-cyanophenyl)-2-oxoethyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid?
The canonical SMILES for 6-bromo-2-[2-(4-cyanophenyl)-2-oxoethyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid is N#Cc1ccc(C(=O)Cn2c(C(=O)O)c(-c3ccccc3)c3cc(Br)ccc3c2=O)cc1.
What is the InChIKey of 6-bromo-2-[2-(4-cyanophenyl)-2-oxoethyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid?
The InChIKey is WPGMPRISPUOWKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15BrN2O4/c26-18-10-11-19-20(12-18)22(17-4-2-1-3-5-17)23(25(31)32)28(24(19)30)14-21(29)16-8-6-15(13-27)7-9-16/h1-12H,14H2,(H,31,32).
What are the key properties of 6-bromo-2-[2-(4-cyanophenyl)-2-oxoethyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid?
6-bromo-2-[2-(4-cyanophenyl)-2-oxoethyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid has a molecular weight of 487.31 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-[2-(4-cyanophenyl)-2-oxoethyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid is sourced from PubChem (CID 23060657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).