6-(butanoylamino)-2-[4-(2-chlorophenyl)piperazin-1-yl]quinoline-4-carboxylic acid;trihydrochloride

C24H28Cl4N4O3 — CID 146058111

IUPAC6-(butanoylamino)-2-[4-(2-chlorophenyl)piperazin-1-yl]quinoline-4-carboxylic acid;trihydrochloride
SMILESCCCC(=O)Nc1ccc2nc(N3CCN(c4ccccc4Cl)CC3)cc(C(=O)O)c2c1.Cl.Cl.Cl
InChIInChI=1S/C24H25ClN4O3.3ClH/c1-2-5-23(30)26-16-8-9-20-17(14-16)18(24(31)32)15-22(27-20)29-12-10-28(11-13-29)21-7-4-3-6-19(21)25;;;/h3-4,6-9,14-15H,2,5,10-13H2,1H3,(H,26,30)(H,31,32);3*1H
InChIKeyJTHCTLUNVVWWCZ-UHFFFAOYSA-N
MW562.33 g/mol
LogP5.92
Rot. Bonds6

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

6-(butanoylamino)-2-[4-(2-chlorophenyl)piperazin-1-yl]quinoline-4-carboxylic acid;trihydrochloride (PubChem CID 146058111) has the molecular formula C24H28Cl4N4O3 and a molecular weight of 562.33 g/mol. Its IUPAC name is 6-(butanoylamino)-2-[4-(2-chlorophenyl)piperazin-1-yl]quinoline-4-carboxylic acid;trihydrochloride.

Molecular Properties

Compound Name6-(butanoylamino)-2-[4-(2-chlorophenyl)piperazin-1-yl]quinoline-4-carboxylic acid;trihydrochloride
PubChem CID146058111
Molecular FormulaC24H28Cl4N4O3
Molecular Weight562.33 g/mol
Exact Mass560.09
IUPAC Name6-(butanoylamino)-2-[4-(2-chlorophenyl)piperazin-1-yl]quinoline-4-carboxylic acid;trihydrochloride
SMILESCCCC(=O)Nc1ccc2nc(N3CCN(c4ccccc4Cl)CC3)cc(C(=O)O)c2c1.Cl.Cl.Cl
InChIInChI=1S/C24H25ClN4O3.3ClH/c1-2-5-23(30)26-16-8-9-20-17(14-16)18(24(31)32)15-22(27-20)29-12-10-28(11-13-29)21-7-4-3-6-19(21)25;;;/h3-4,6-9,14-15H,2,5,10-13H2,1H3,(H,26,30)(H,31,32);3*1H
InChIKeyJTHCTLUNVVWWCZ-UHFFFAOYSA-N
XLogP5.92
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.33
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(2-chlorophenyl)piperazin-1-yl]-6-(2-methylpropanoylamino)quinoline-4-carboxylic acid
CID 50784225
2-[4-(3-chlorophenyl)piperazin-1-yl]-6-(pentanoylamino)quinoline-4-carboxylic acid;trihydrochloride
CID 146058182
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-(3-methylbutanoylamino)quinoline-4-carboxylic acid;trihydrochloride
CID 146058201
2-[4-(2-fluorophenyl)piperazin-1-yl]-6-[[2-(4-methylphenyl)acetyl]amino]quinoline-4-carboxylic acid;trihydrochloride
CID 146058354
2-(4-ethoxycarbonylpiperazin-1-yl)-6-(pentanoylamino)quinoline-4-carboxylic acid
CID 46326967
6-[(2-chlorobenzoyl)amino]-2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]quinoline-4-carboxylic acid
CID 50784084
2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-6-(propanoylamino)quinoline-4-carboxylic acid;trihydrochloride
CID 146058241
6-(2,2-dimethylpropanoylamino)-2-[4-(2-fluorophenyl)piperazin-1-yl]quinoline-4-carboxylic acid
CID 46326993
2-[4-(3-chlorophenyl)piperazin-1-yl]-6-[(2-methoxyacetyl)amino]quinoline-4-carboxylic acid
CID 50784207
6-[(2-chlorophenyl)sulfonylamino]-2-(4-ethylpiperazin-1-yl)quinoline-4-carboxylic acid
CID 50773038
6-[(3-chlorobenzoyl)amino]-2-(4-ethylpiperazin-1-yl)quinoline-4-carboxylic acid
CID 50784144

Frequently Asked Questions

What is the IUPAC name of 6-(butanoylamino)-2-[4-(2-chlorophenyl)piperazin-1-yl]quinoline-4-carboxylic acid;trihydrochloride?
The IUPAC name of 6-(butanoylamino)-2-[4-(2-chlorophenyl)piperazin-1-yl]quinoline-4-carboxylic acid;trihydrochloride (CID 146058111) is 6-(butanoylamino)-2-[4-(2-chlorophenyl)piperazin-1-yl]quinoline-4-carboxylic acid;trihydrochloride.
What is the SMILES notation for 6-(butanoylamino)-2-[4-(2-chlorophenyl)piperazin-1-yl]quinoline-4-carboxylic acid;trihydrochloride?
The canonical SMILES for 6-(butanoylamino)-2-[4-(2-chlorophenyl)piperazin-1-yl]quinoline-4-carboxylic acid;trihydrochloride is CCCC(=O)Nc1ccc2nc(N3CCN(c4ccccc4Cl)CC3)cc(C(=O)O)c2c1.Cl.Cl.Cl.
What is the InChIKey of 6-(butanoylamino)-2-[4-(2-chlorophenyl)piperazin-1-yl]quinoline-4-carboxylic acid;trihydrochloride?
The InChIKey is JTHCTLUNVVWWCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O3.3ClH/c1-2-5-23(30)26-16-8-9-20-17(14-16)18(24(31)32)15-22(27-20)29-12-10-28(11-13-29)21-7-4-3-6-19(21)25;;;/h3-4,6-9,14-15H,2,5,10-13H2,1H3,(H,26,30)(H,31,32);3*1H.
What are the key properties of 6-(butanoylamino)-2-[4-(2-chlorophenyl)piperazin-1-yl]quinoline-4-carboxylic acid;trihydrochloride?
6-(butanoylamino)-2-[4-(2-chlorophenyl)piperazin-1-yl]quinoline-4-carboxylic acid;trihydrochloride has a molecular weight of 562.33 g/mol, XLogP of 5.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(butanoylamino)-2-[4-(2-chlorophenyl)piperazin-1-yl]quinoline-4-carboxylic acid;trihydrochloride is sourced from PubChem (CID 146058111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).