3-[2-[3-(cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]-4-phenylphenyl]-2,2-dimethylpropanoic acid

C29H27N3O4 — CID 69330136

IUPAC3-[2-[3-(cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]-4-phenylphenyl]-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1ccc(-c2ccccc2)cc1-n1cc(C(=O)NC2CC2)c(=O)c2cccnc21)C(=O)O
InChIInChI=1S/C29H27N3O4/c1-29(2,28(35)36)16-20-11-10-19(18-7-4-3-5-8-18)15-24(20)32-17-23(27(34)31-21-12-13-21)25(33)22-9-6-14-30-26(22)32/h3-11,14-15,17,21H,12-13,16H2,1-2H3,(H,31,34)(H,35,36)
InChIKeyVJPUCIWNDZPKNP-UHFFFAOYSA-N
MW481.55 g/mol
LogP4.60
Rot. Bonds7

About 3-[2-[3-(cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]-4-phenylphenyl]-2,2-dimethylpropanoic acid

3-[2-[3-(cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]-4-phenylphenyl]-2,2-dimethylpropanoic acid (PubChem CID 69330136) has the molecular formula C29H27N3O4 and a molecular weight of 481.55 g/mol. Its IUPAC name is 3-[2-[3-(cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]-4-phenylphenyl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[2-[3-(cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]-4-phenylphenyl]-2,2-dimethylpropanoic acid
PubChem CID69330136
Molecular FormulaC29H27N3O4
Molecular Weight481.55 g/mol
Exact Mass481.20
IUPAC Name3-[2-[3-(cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]-4-phenylphenyl]-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1ccc(-c2ccccc2)cc1-n1cc(C(=O)NC2CC2)c(=O)c2cccnc21)C(=O)O
InChIInChI=1S/C29H27N3O4/c1-29(2,28(35)36)16-20-11-10-19(18-7-4-3-5-8-18)15-24(20)32-17-23(27(34)31-21-12-13-21)25(33)22-9-6-14-30-26(22)32/h3-11,14-15,17,21H,12-13,16H2,1-2H3,(H,31,34)(H,35,36)
InChIKeyVJPUCIWNDZPKNP-UHFFFAOYSA-N
XLogP4.60
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[3-[3-(cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]-2-fluorophenyl]acetic acid
CID 70317544
ethyl 4-[3-[3-(cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]benzoate
CID 69158388
N-cyclopropyl-1-[3-[4-(3-hydroxy-2-methylbut-3-enyl)-3-methylphenyl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide;ethane
CID 142899756
cis-(1R,2S)-2-[4-[3-[3-(cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 10412173
N-cyclopropyl-4-oxo-1-(3-thiophen-3-ylphenyl)-1,8-naphthyridine-3-carboxamide
CID 10178284
N-cyclopropyl-1-[3-(1-hydroxypyridin-1-ium-3-yl)phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide
CID 91318440
N-cyclopropyl-1-(3-hydroxyphenyl)-4-oxo-1,8-naphthyridine-3-carboxamide
CID 58870012
1-[3-[4-(3-acetyl-1-bicyclo[1.1.1]pentanyl)phenyl]phenyl]-N-cyclopropyl-4-oxo-1,8-naphthyridine-3-carboxamide
CID 70345467
(2R)-2-[4-[3-[3-(cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]-2-fluorophenyl]butanoic acid
CID 70316680
N-cyclopropyl-1-[3-(6-methyl-1-oxidopyridin-1-ium-3-yl)phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide
CID 10136385
trans-(1R,2R)-2-[4-[3-[3-(cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]-2-methylphenyl]cyclopropane-1-carboxylic acid
CID 10480250
trans-(1R,2R)-2-[3-[3-[3-(cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 69158736

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]-4-phenylphenyl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[2-[3-(cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]-4-phenylphenyl]-2,2-dimethylpropanoic acid (CID 69330136) is 3-[2-[3-(cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]-4-phenylphenyl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[2-[3-(cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]-4-phenylphenyl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[2-[3-(cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]-4-phenylphenyl]-2,2-dimethylpropanoic acid is CC(C)(Cc1ccc(-c2ccccc2)cc1-n1cc(C(=O)NC2CC2)c(=O)c2cccnc21)C(=O)O.
What is the InChIKey of 3-[2-[3-(cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]-4-phenylphenyl]-2,2-dimethylpropanoic acid?
The InChIKey is VJPUCIWNDZPKNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O4/c1-29(2,28(35)36)16-20-11-10-19(18-7-4-3-5-8-18)15-24(20)32-17-23(27(34)31-21-12-13-21)25(33)22-9-6-14-30-26(22)32/h3-11,14-15,17,21H,12-13,16H2,1-2H3,(H,31,34)(H,35,36).
What are the key properties of 3-[2-[3-(cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]-4-phenylphenyl]-2,2-dimethylpropanoic acid?
3-[2-[3-(cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]-4-phenylphenyl]-2,2-dimethylpropanoic acid has a molecular weight of 481.55 g/mol, XLogP of 4.60, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]-4-phenylphenyl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 69330136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).