2-[(4-carboxyphenyl)methyl]-6-methyl-1-oxo-4-phenylisoquinoline-3-carboxylic acid

C25H19NO5 — CID 23060606

IUPAC2-[(4-carboxyphenyl)methyl]-6-methyl-1-oxo-4-phenylisoquinoline-3-carboxylic acid
SMILESCc1ccc2c(=O)n(Cc3ccc(C(=O)O)cc3)c(C(=O)O)c(-c3ccccc3)c2c1
InChIInChI=1S/C25H19NO5/c1-15-7-12-19-20(13-15)21(17-5-3-2-4-6-17)22(25(30)31)26(23(19)27)14-16-8-10-18(11-9-16)24(28)29/h2-13H,14H2,1H3,(H,28,29)(H,30,31)
InChIKeyRGOLAOLNQFXOCR-UHFFFAOYSA-N
MW413.43 g/mol
LogP4.42
Rot. Bonds5

About 2-[(4-carboxyphenyl)methyl]-6-methyl-1-oxo-4-phenylisoquinoline-3-carboxylic acid

2-[(4-carboxyphenyl)methyl]-6-methyl-1-oxo-4-phenylisoquinoline-3-carboxylic acid (PubChem CID 23060606) has the molecular formula C25H19NO5 and a molecular weight of 413.43 g/mol. Its IUPAC name is 2-[(4-carboxyphenyl)methyl]-6-methyl-1-oxo-4-phenylisoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-[(4-carboxyphenyl)methyl]-6-methyl-1-oxo-4-phenylisoquinoline-3-carboxylic acid
PubChem CID23060606
Molecular FormulaC25H19NO5
Molecular Weight413.43 g/mol
Exact Mass413.13
IUPAC Name2-[(4-carboxyphenyl)methyl]-6-methyl-1-oxo-4-phenylisoquinoline-3-carboxylic acid
SMILESCc1ccc2c(=O)n(Cc3ccc(C(=O)O)cc3)c(C(=O)O)c(-c3ccccc3)c2c1
InChIInChI=1S/C25H19NO5/c1-15-7-12-19-20(13-15)21(17-5-3-2-4-6-17)22(25(30)31)26(23(19)27)14-16-8-10-18(11-9-16)24(28)29/h2-13H,14H2,1H3,(H,28,29)(H,30,31)
InChIKeyRGOLAOLNQFXOCR-UHFFFAOYSA-N
XLogP4.42
TPSA96.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-carboxyphenyl)methyl]-6-chloro-1-oxo-4-phenylisoquinoline-3-carboxylic acid
CID 23060646
2-benzyl-6-butyl-1-oxo-4-phenylisoquinoline-3-carboxylic acid
CID 23060628
2-[(4-acetamidophenyl)methyl]-6-bromo-1-oxo-4-phenylisoquinoline-3-carboxylic acid
CID 23060973
4-[[6-(benzylamino)-3-methoxycarbonyl-1-oxo-4-phenylisoquinolin-2-yl]methyl]benzoic acid
CID 69155574
6-bromo-2-[(4-methylsulfinylphenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid
CID 23060870
6-fluoro-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid
CID 23060878
6-bromo-2-[[4-(methanesulfonamido)phenyl]methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid
CID 23060549
4-[[4-[(6-bromo-3-methoxycarbonyl-1-oxo-4-phenylisoquinolin-2-yl)methyl]phenyl]methylsulfanyl]benzoic acid
CID 69155964
3-acetyl-6-bromo-2-[[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]methyl]-4-phenylisoquinolin-1-one
CID 87717057
3-acetyl-6-bromo-2-[[4-(hydroxymethyl)phenyl]methyl]-4-phenylisoquinolin-1-one
CID 23060581
2-benzyl-6-chloro-4-[3-(hydroxymethyl)phenyl]-1-oxoisoquinoline-3-carboxylic acid
CID 23060895
6-bromo-2-[[4-(2-methoxy-2-oxoethoxy)phenyl]methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid
CID 23060638

Frequently Asked Questions

What is the IUPAC name of 2-[(4-carboxyphenyl)methyl]-6-methyl-1-oxo-4-phenylisoquinoline-3-carboxylic acid?
The IUPAC name of 2-[(4-carboxyphenyl)methyl]-6-methyl-1-oxo-4-phenylisoquinoline-3-carboxylic acid (CID 23060606) is 2-[(4-carboxyphenyl)methyl]-6-methyl-1-oxo-4-phenylisoquinoline-3-carboxylic acid.
What is the SMILES notation for 2-[(4-carboxyphenyl)methyl]-6-methyl-1-oxo-4-phenylisoquinoline-3-carboxylic acid?
The canonical SMILES for 2-[(4-carboxyphenyl)methyl]-6-methyl-1-oxo-4-phenylisoquinoline-3-carboxylic acid is Cc1ccc2c(=O)n(Cc3ccc(C(=O)O)cc3)c(C(=O)O)c(-c3ccccc3)c2c1.
What is the InChIKey of 2-[(4-carboxyphenyl)methyl]-6-methyl-1-oxo-4-phenylisoquinoline-3-carboxylic acid?
The InChIKey is RGOLAOLNQFXOCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19NO5/c1-15-7-12-19-20(13-15)21(17-5-3-2-4-6-17)22(25(30)31)26(23(19)27)14-16-8-10-18(11-9-16)24(28)29/h2-13H,14H2,1H3,(H,28,29)(H,30,31).
What are the key properties of 2-[(4-carboxyphenyl)methyl]-6-methyl-1-oxo-4-phenylisoquinoline-3-carboxylic acid?
2-[(4-carboxyphenyl)methyl]-6-methyl-1-oxo-4-phenylisoquinoline-3-carboxylic acid has a molecular weight of 413.43 g/mol, XLogP of 4.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-carboxyphenyl)methyl]-6-methyl-1-oxo-4-phenylisoquinoline-3-carboxylic acid is sourced from PubChem (CID 23060606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).