2-benzyl-6-butyl-1-oxo-4-phenylisoquinoline-3-carboxylic acid

C27H25NO3 — CID 23060628

IUPAC2-benzyl-6-butyl-1-oxo-4-phenylisoquinoline-3-carboxylic acid
SMILESCCCCc1ccc2c(=O)n(Cc3ccccc3)c(C(=O)O)c(-c3ccccc3)c2c1
InChIInChI=1S/C27H25NO3/c1-2-3-10-19-15-16-22-23(17-19)24(21-13-8-5-9-14-21)25(27(30)31)28(26(22)29)18-20-11-6-4-7-12-20/h4-9,11-17H,2-3,10,18H2,1H3,(H,30,31)
InChIKeyZHQIJCXVILJXII-UHFFFAOYSA-N
MW411.50 g/mol
LogP5.76
Rot. Bonds7

About 2-benzyl-6-butyl-1-oxo-4-phenylisoquinoline-3-carboxylic acid

2-benzyl-6-butyl-1-oxo-4-phenylisoquinoline-3-carboxylic acid (PubChem CID 23060628) has the molecular formula C27H25NO3 and a molecular weight of 411.50 g/mol. Its IUPAC name is 2-benzyl-6-butyl-1-oxo-4-phenylisoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-benzyl-6-butyl-1-oxo-4-phenylisoquinoline-3-carboxylic acid
PubChem CID23060628
Molecular FormulaC27H25NO3
Molecular Weight411.50 g/mol
Exact Mass411.18
IUPAC Name2-benzyl-6-butyl-1-oxo-4-phenylisoquinoline-3-carboxylic acid
SMILESCCCCc1ccc2c(=O)n(Cc3ccccc3)c(C(=O)O)c(-c3ccccc3)c2c1
InChIInChI=1S/C27H25NO3/c1-2-3-10-19-15-16-22-23(17-19)24(21-13-8-5-9-14-21)25(27(30)31)28(26(22)29)18-20-11-6-4-7-12-20/h4-9,11-17H,2-3,10,18H2,1H3,(H,30,31)
InChIKeyZHQIJCXVILJXII-UHFFFAOYSA-N
XLogP5.76
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.50
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-carboxyphenyl)methyl]-6-methyl-1-oxo-4-phenylisoquinoline-3-carboxylic acid
CID 23060606
2-[(4-carboxyphenyl)methyl]-6-chloro-1-oxo-4-phenylisoquinoline-3-carboxylic acid
CID 23060646
2-[(4-acetamidophenyl)methyl]-6-bromo-1-oxo-4-phenylisoquinoline-3-carboxylic acid
CID 23060973
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
2-benzyl-6-chloro-4-[3-(hydroxymethyl)phenyl]-1-oxoisoquinoline-3-carboxylic acid
CID 23060895
6-bromo-2-[[4-(methanesulfonamido)phenyl]methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid
CID 23060549
3-acetyl-6-bromo-2-[[4-(hydroxymethyl)phenyl]methyl]-4-phenylisoquinolin-1-one
CID 23060581
2-benzyl-6-chloro-4-(3-chloro-4-fluorophenyl)-1-oxoisoquinoline-3-carboxylic acid
CID 23060617
6-bromo-2-[[4-(2-methoxy-2-oxoethoxy)phenyl]methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid
CID 23060638
methyl 4-[(6-bromo-3-butanoyl-1-oxo-4-phenylisoquinolin-2-yl)methyl]benzoate
CID 69157217
4-[[6-(benzylamino)-3-methoxycarbonyl-1-oxo-4-phenylisoquinolin-2-yl]methyl]benzoic acid
CID 69155574

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-6-butyl-1-oxo-4-phenylisoquinoline-3-carboxylic acid?
The IUPAC name of 2-benzyl-6-butyl-1-oxo-4-phenylisoquinoline-3-carboxylic acid (CID 23060628) is 2-benzyl-6-butyl-1-oxo-4-phenylisoquinoline-3-carboxylic acid.
What is the SMILES notation for 2-benzyl-6-butyl-1-oxo-4-phenylisoquinoline-3-carboxylic acid?
The canonical SMILES for 2-benzyl-6-butyl-1-oxo-4-phenylisoquinoline-3-carboxylic acid is CCCCc1ccc2c(=O)n(Cc3ccccc3)c(C(=O)O)c(-c3ccccc3)c2c1.
What is the InChIKey of 2-benzyl-6-butyl-1-oxo-4-phenylisoquinoline-3-carboxylic acid?
The InChIKey is ZHQIJCXVILJXII-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO3/c1-2-3-10-19-15-16-22-23(17-19)24(21-13-8-5-9-14-21)25(27(30)31)28(26(22)29)18-20-11-6-4-7-12-20/h4-9,11-17H,2-3,10,18H2,1H3,(H,30,31).
What are the key properties of 2-benzyl-6-butyl-1-oxo-4-phenylisoquinoline-3-carboxylic acid?
2-benzyl-6-butyl-1-oxo-4-phenylisoquinoline-3-carboxylic acid has a molecular weight of 411.50 g/mol, XLogP of 5.76, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-6-butyl-1-oxo-4-phenylisoquinoline-3-carboxylic acid is sourced from PubChem (CID 23060628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).