3-(N-[(2S,4R)-1-benzoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]anilino)-3-oxopropanoic acid

C26H24N2O4 — CID 69427262

IUPAC3-(N-[(2S,4R)-1-benzoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]anilino)-3-oxopropanoic acid
SMILESC[C@H]1C[C@@H](N(C(=O)CC(=O)O)c2ccccc2)c2ccccc2N1C(=O)c1ccccc1
InChIInChI=1S/C26H24N2O4/c1-18-16-23(28(24(29)17-25(30)31)20-12-6-3-7-13-20)21-14-8-9-15-22(21)27(18)26(32)19-10-4-2-5-11-19/h2-15,18,23H,16-17H2,1H3,(H,30,31)/t18-,23+/m0/s1
InChIKeyOHZMOPGOBJMVSY-FDDCHVKYSA-N
MW428.49 g/mol
LogP4.67
Rot. Bonds5

About 3-(N-[(2S,4R)-1-benzoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]anilino)-3-oxopropanoic acid

3-(N-[(2S,4R)-1-benzoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]anilino)-3-oxopropanoic acid (PubChem CID 69427262) has the molecular formula C26H24N2O4 and a molecular weight of 428.49 g/mol. Its IUPAC name is 3-(N-[(2S,4R)-1-benzoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]anilino)-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(N-[(2S,4R)-1-benzoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]anilino)-3-oxopropanoic acid
PubChem CID69427262
Molecular FormulaC26H24N2O4
Molecular Weight428.49 g/mol
Exact Mass428.17
IUPAC Name3-(N-[(2S,4R)-1-benzoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]anilino)-3-oxopropanoic acid
SMILESC[C@H]1C[C@@H](N(C(=O)CC(=O)O)c2ccccc2)c2ccccc2N1C(=O)c1ccccc1
InChIInChI=1S/C26H24N2O4/c1-18-16-23(28(24(29)17-25(30)31)20-12-6-3-7-13-20)21-14-8-9-15-22(21)27(18)26(32)19-10-4-2-5-11-19/h2-15,18,23H,16-17H2,1H3,(H,30,31)/t18-,23+/m0/s1
InChIKeyOHZMOPGOBJMVSY-FDDCHVKYSA-N
XLogP4.67
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-(N-[(2S,4R)-1-benzoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]anilino)-3-oxopropanoic acid with MolForge

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Launch Full Analysis

Related Compounds

3-[acetyl-(1-benzoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl)amino]-3-oxopropanoic acid
CID 10340592
N-[(2R,4S)-1-(4-bromobenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylpropanamide
CID 21093039
2-[4-[(2R,4S)-2-methyl-4-(N-propanoylanilino)-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]acetic acid
CID 68918397
(E)-4-(N-(1-benzoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl)anilino)-4-oxobut-2-enoic acid
CID 46879132
N-[(2R,4S)-1-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylpropanamide
CID 21093030
N-[1-(4-fluorobenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-3-methyl-N-phenylbutanamide
CID 58859900
N-[(2S,4R)-1-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylpropanamide
CID 86592013
N-[(2S,4R)-1-benzoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-(4-hydroxyphenyl)acetamide
CID 69427096
N-[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylpropanamide
CID 1100225
N-(2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl)-N-phenylpropanamide
CID 3103979
N-[1-[4-[butyl(ethyl)amino]benzoyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylpropanamide
CID 91202212
N-[2-methyl-1-(4-pyrazol-1-ylbenzoyl)-3,4-dihydro-2H-quinolin-4-yl]-N-phenylpropanamide
CID 58859819

Frequently Asked Questions

What is the IUPAC name of 3-(N-[(2S,4R)-1-benzoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]anilino)-3-oxopropanoic acid?
The IUPAC name of 3-(N-[(2S,4R)-1-benzoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]anilino)-3-oxopropanoic acid (CID 69427262) is 3-(N-[(2S,4R)-1-benzoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]anilino)-3-oxopropanoic acid.
What is the SMILES notation for 3-(N-[(2S,4R)-1-benzoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]anilino)-3-oxopropanoic acid?
The canonical SMILES for 3-(N-[(2S,4R)-1-benzoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]anilino)-3-oxopropanoic acid is C[C@H]1C[C@@H](N(C(=O)CC(=O)O)c2ccccc2)c2ccccc2N1C(=O)c1ccccc1.
What is the InChIKey of 3-(N-[(2S,4R)-1-benzoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]anilino)-3-oxopropanoic acid?
The InChIKey is OHZMOPGOBJMVSY-FDDCHVKYSA-N. The full InChI is InChI=1S/C26H24N2O4/c1-18-16-23(28(24(29)17-25(30)31)20-12-6-3-7-13-20)21-14-8-9-15-22(21)27(18)26(32)19-10-4-2-5-11-19/h2-15,18,23H,16-17H2,1H3,(H,30,31)/t18-,23+/m0/s1.
What are the key properties of 3-(N-[(2S,4R)-1-benzoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]anilino)-3-oxopropanoic acid?
3-(N-[(2S,4R)-1-benzoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]anilino)-3-oxopropanoic acid has a molecular weight of 428.49 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-[(2S,4R)-1-benzoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]anilino)-3-oxopropanoic acid is sourced from PubChem (CID 69427262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).