5-(N-(1-benzoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl)anilino)-5-oxopentanoic acid

C28H28N2O4 — CID 46879131

IUPAC5-(N-(1-benzoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl)anilino)-5-oxopentanoic acid
SMILESCC1CC(N(C(=O)CCCC(=O)O)c2ccccc2)c2ccccc2N1C(=O)c1ccccc1
InChIInChI=1S/C28H28N2O4/c1-20-19-25(30(22-13-6-3-7-14-22)26(31)17-10-18-27(32)33)23-15-8-9-16-24(23)29(20)28(34)21-11-4-2-5-12-21/h2-9,11-16,20,25H,10,17-19H2,1H3,(H,32,33)
InChIKeyKBZFWHNDKMHXMD-UHFFFAOYSA-N
MW456.54 g/mol
LogP5.45
Rot. Bonds7

About 5-(N-(1-benzoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl)anilino)-5-oxopentanoic acid

5-(N-(1-benzoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl)anilino)-5-oxopentanoic acid (PubChem CID 46879131) has the molecular formula C28H28N2O4 and a molecular weight of 456.54 g/mol. Its IUPAC name is 5-(N-(1-benzoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl)anilino)-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(N-(1-benzoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl)anilino)-5-oxopentanoic acid
PubChem CID46879131
Molecular FormulaC28H28N2O4
Molecular Weight456.54 g/mol
Exact Mass456.20
IUPAC Name5-(N-(1-benzoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl)anilino)-5-oxopentanoic acid
SMILESCC1CC(N(C(=O)CCCC(=O)O)c2ccccc2)c2ccccc2N1C(=O)c1ccccc1
InChIInChI=1S/C28H28N2O4/c1-20-19-25(30(22-13-6-3-7-14-22)26(31)17-10-18-27(32)33)23-15-8-9-16-24(23)29(20)28(34)21-11-4-2-5-12-21/h2-9,11-16,20,25H,10,17-19H2,1H3,(H,32,33)
InChIKeyKBZFWHNDKMHXMD-UHFFFAOYSA-N
XLogP5.45
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.54
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(N-(1-benzoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl)anilino)-5-oxopentanoic acid?
The IUPAC name of 5-(N-(1-benzoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl)anilino)-5-oxopentanoic acid (CID 46879131) is 5-(N-(1-benzoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl)anilino)-5-oxopentanoic acid.
What is the SMILES notation for 5-(N-(1-benzoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl)anilino)-5-oxopentanoic acid?
The canonical SMILES for 5-(N-(1-benzoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl)anilino)-5-oxopentanoic acid is CC1CC(N(C(=O)CCCC(=O)O)c2ccccc2)c2ccccc2N1C(=O)c1ccccc1.
What is the InChIKey of 5-(N-(1-benzoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl)anilino)-5-oxopentanoic acid?
The InChIKey is KBZFWHNDKMHXMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O4/c1-20-19-25(30(22-13-6-3-7-14-22)26(31)17-10-18-27(32)33)23-15-8-9-16-24(23)29(20)28(34)21-11-4-2-5-12-21/h2-9,11-16,20,25H,10,17-19H2,1H3,(H,32,33).
What are the key properties of 5-(N-(1-benzoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl)anilino)-5-oxopentanoic acid?
5-(N-(1-benzoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl)anilino)-5-oxopentanoic acid has a molecular weight of 456.54 g/mol, XLogP of 5.45, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(N-(1-benzoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl)anilino)-5-oxopentanoic acid is sourced from PubChem (CID 46879131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).