2-[4-(2-chlorophenyl)piperazin-1-yl]-6-(2-methylpropanoylamino)quinoline-4-carboxylic acid

C24H25ClN4O3 — CID 50784225

IUPAC2-[4-(2-chlorophenyl)piperazin-1-yl]-6-(2-methylpropanoylamino)quinoline-4-carboxylic acid
SMILESCC(C)C(=O)Nc1ccc2nc(N3CCN(c4ccccc4Cl)CC3)cc(C(=O)O)c2c1
InChIInChI=1S/C24H25ClN4O3/c1-15(2)23(30)26-16-7-8-20-17(13-16)18(24(31)32)14-22(27-20)29-11-9-28(10-12-29)21-6-4-3-5-19(21)25/h3-8,13-15H,9-12H2,1-2H3,(H,26,30)(H,31,32)
InChIKeyHVNWEYOBHFKWHL-UHFFFAOYSA-N
MW452.94 g/mol
LogP4.51
Rot. Bonds5

About 2-[4-(2-chlorophenyl)piperazin-1-yl]-6-(2-methylpropanoylamino)quinoline-4-carboxylic acid

2-[4-(2-chlorophenyl)piperazin-1-yl]-6-(2-methylpropanoylamino)quinoline-4-carboxylic acid (PubChem CID 50784225) has the molecular formula C24H25ClN4O3 and a molecular weight of 452.94 g/mol. Its IUPAC name is 2-[4-(2-chlorophenyl)piperazin-1-yl]-6-(2-methylpropanoylamino)quinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-(2-chlorophenyl)piperazin-1-yl]-6-(2-methylpropanoylamino)quinoline-4-carboxylic acid
PubChem CID50784225
Molecular FormulaC24H25ClN4O3
Molecular Weight452.94 g/mol
Exact Mass452.16
IUPAC Name2-[4-(2-chlorophenyl)piperazin-1-yl]-6-(2-methylpropanoylamino)quinoline-4-carboxylic acid
SMILESCC(C)C(=O)Nc1ccc2nc(N3CCN(c4ccccc4Cl)CC3)cc(C(=O)O)c2c1
InChIInChI=1S/C24H25ClN4O3/c1-15(2)23(30)26-16-7-8-20-17(13-16)18(24(31)32)14-22(27-20)29-11-9-28(10-12-29)21-6-4-3-5-19(21)25/h3-8,13-15H,9-12H2,1-2H3,(H,26,30)(H,31,32)
InChIKeyHVNWEYOBHFKWHL-UHFFFAOYSA-N
XLogP4.51
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.94
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(3-chlorophenyl)piperazin-1-yl]-6-(2-methylpropanoylamino)quinoline-4-carboxylic acid;trihydrochloride
CID 146058155
6-(butanoylamino)-2-[4-(2-chlorophenyl)piperazin-1-yl]quinoline-4-carboxylic acid;trihydrochloride
CID 146058111
2-[4-(2-fluorophenyl)piperazin-1-yl]-6-(3-methylbutanoylamino)quinoline-4-carboxylic acid;trihydrochloride
CID 146058201
6-(2,2-dimethylpropanoylamino)-2-[4-(2-fluorophenyl)piperazin-1-yl]quinoline-4-carboxylic acid
CID 46326993
2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-6-(cyclopentanecarbonylamino)quinoline-4-carboxylic acid
CID 46327054
6-[(2-chlorobenzoyl)amino]-2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]quinoline-4-carboxylic acid
CID 50784084
2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1-yl]-6-(propanoylamino)quinoline-4-carboxylic acid
CID 50783972
2-[4-(2-fluorophenyl)piperazin-1-yl]-6-[[2-(4-methylphenyl)acetyl]amino]quinoline-4-carboxylic acid;trihydrochloride
CID 146058354
N-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-2-methylpropanamide
CID 3161464
6-[(3-chlorobenzoyl)amino]-2-(4-methyl-1,4-diazepan-1-yl)quinoline-4-carboxylic acid
CID 50783032
6-[(3-chlorobenzoyl)amino]-2-(4-ethylpiperazin-1-yl)quinoline-4-carboxylic acid
CID 50784144
2-[4-(3-chlorophenyl)piperazin-1-yl]-6-[(2-methoxyacetyl)amino]quinoline-4-carboxylic acid
CID 50784207

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-chlorophenyl)piperazin-1-yl]-6-(2-methylpropanoylamino)quinoline-4-carboxylic acid?
The IUPAC name of 2-[4-(2-chlorophenyl)piperazin-1-yl]-6-(2-methylpropanoylamino)quinoline-4-carboxylic acid (CID 50784225) is 2-[4-(2-chlorophenyl)piperazin-1-yl]-6-(2-methylpropanoylamino)quinoline-4-carboxylic acid.
What is the SMILES notation for 2-[4-(2-chlorophenyl)piperazin-1-yl]-6-(2-methylpropanoylamino)quinoline-4-carboxylic acid?
The canonical SMILES for 2-[4-(2-chlorophenyl)piperazin-1-yl]-6-(2-methylpropanoylamino)quinoline-4-carboxylic acid is CC(C)C(=O)Nc1ccc2nc(N3CCN(c4ccccc4Cl)CC3)cc(C(=O)O)c2c1.
What is the InChIKey of 2-[4-(2-chlorophenyl)piperazin-1-yl]-6-(2-methylpropanoylamino)quinoline-4-carboxylic acid?
The InChIKey is HVNWEYOBHFKWHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O3/c1-15(2)23(30)26-16-7-8-20-17(13-16)18(24(31)32)14-22(27-20)29-11-9-28(10-12-29)21-6-4-3-5-19(21)25/h3-8,13-15H,9-12H2,1-2H3,(H,26,30)(H,31,32).
What are the key properties of 2-[4-(2-chlorophenyl)piperazin-1-yl]-6-(2-methylpropanoylamino)quinoline-4-carboxylic acid?
2-[4-(2-chlorophenyl)piperazin-1-yl]-6-(2-methylpropanoylamino)quinoline-4-carboxylic acid has a molecular weight of 452.94 g/mol, XLogP of 4.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-chlorophenyl)piperazin-1-yl]-6-(2-methylpropanoylamino)quinoline-4-carboxylic acid is sourced from PubChem (CID 50784225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).