2-[4-(3-chlorophenyl)piperazin-1-yl]-6-(pentanoylamino)quinoline-4-carboxylic acid;trihydrochloride

C25H30Cl4N4O3 — CID 146058182

IUPAC2-[4-(3-chlorophenyl)piperazin-1-yl]-6-(pentanoylamino)quinoline-4-carboxylic acid;trihydrochloride
SMILESCCCCC(=O)Nc1ccc2nc(N3CCN(c4cccc(Cl)c4)CC3)cc(C(=O)O)c2c1.Cl.Cl.Cl
InChIInChI=1S/C25H27ClN4O3.3ClH/c1-2-3-7-24(31)27-18-8-9-22-20(15-18)21(25(32)33)16-23(28-22)30-12-10-29(11-13-30)19-6-4-5-17(26)14-19;;;/h4-6,8-9,14-16H,2-3,7,10-13H2,1H3,(H,27,31)(H,32,33);3*1H
InChIKeyCUAIIPMORXPKLA-UHFFFAOYSA-N
MW576.35 g/mol
LogP6.31
Rot. Bonds7

About 2-[4-(3-chlorophenyl)piperazin-1-yl]-6-(pentanoylamino)quinoline-4-carboxylic acid;trihydrochloride

2-[4-(3-chlorophenyl)piperazin-1-yl]-6-(pentanoylamino)quinoline-4-carboxylic acid;trihydrochloride (PubChem CID 146058182) has the molecular formula C25H30Cl4N4O3 and a molecular weight of 576.35 g/mol. Its IUPAC name is 2-[4-(3-chlorophenyl)piperazin-1-yl]-6-(pentanoylamino)quinoline-4-carboxylic acid;trihydrochloride.

Molecular Properties

Compound Name2-[4-(3-chlorophenyl)piperazin-1-yl]-6-(pentanoylamino)quinoline-4-carboxylic acid;trihydrochloride
PubChem CID146058182
Molecular FormulaC25H30Cl4N4O3
Molecular Weight576.35 g/mol
Exact Mass574.11
IUPAC Name2-[4-(3-chlorophenyl)piperazin-1-yl]-6-(pentanoylamino)quinoline-4-carboxylic acid;trihydrochloride
SMILESCCCCC(=O)Nc1ccc2nc(N3CCN(c4cccc(Cl)c4)CC3)cc(C(=O)O)c2c1.Cl.Cl.Cl
InChIInChI=1S/C25H27ClN4O3.3ClH/c1-2-3-7-24(31)27-18-8-9-22-20(15-18)21(25(32)33)16-23(28-22)30-12-10-29(11-13-30)19-6-4-5-17(26)14-19;;;/h4-6,8-9,14-16H,2-3,7,10-13H2,1H3,(H,27,31)(H,32,33);3*1H
InChIKeyCUAIIPMORXPKLA-UHFFFAOYSA-N
XLogP6.31
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.35
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-(3-chlorophenyl)piperazin-1-yl]-6-(pentanoylamino)quinoline-4-carboxylic acid;trihydrochloride with MolForge

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Related Compounds

2-[4-(3-chlorophenyl)piperazin-1-yl]-6-[(2-methoxyacetyl)amino]quinoline-4-carboxylic acid
CID 50784207
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-ethoxycarbonylpiperazin-1-yl)-6-(pentanoylamino)quinoline-4-carboxylic acid
CID 46326967
6-[(3-chlorobenzoyl)amino]-2-(4-ethylpiperazin-1-yl)quinoline-4-carboxylic acid
CID 50784144
6-[(3-chlorobenzoyl)amino]-2-(4-methyl-1,4-diazepan-1-yl)quinoline-4-carboxylic acid
CID 50783032
6-[(2-methylbenzoyl)amino]-2-[4-(3-methylphenyl)piperazin-1-yl]quinoline-4-carboxylic acid;trihydrochloride
CID 146058146
6-[(4-methylbenzoyl)amino]-2-[4-(3-methylphenyl)piperazin-1-yl]quinoline-4-carboxylic acid
CID 46326933
6-benzamido-2-[4-(3-methoxyphenyl)piperazin-1-yl]quinoline-4-carboxylic acid
CID 50783996
6-[(3-chlorobenzoyl)amino]-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]quinoline-4-carboxylic acid
CID 92870024
2-[4-(4-methoxyphenyl)piperazin-1-yl]-6-(3-methylbutanoylamino)quinoline-4-carboxylic acid;trihydrochloride
CID 146058200
2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1-yl]-6-(propanoylamino)quinoline-4-carboxylic acid
CID 50783972

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chlorophenyl)piperazin-1-yl]-6-(pentanoylamino)quinoline-4-carboxylic acid;trihydrochloride?
The IUPAC name of 2-[4-(3-chlorophenyl)piperazin-1-yl]-6-(pentanoylamino)quinoline-4-carboxylic acid;trihydrochloride (CID 146058182) is 2-[4-(3-chlorophenyl)piperazin-1-yl]-6-(pentanoylamino)quinoline-4-carboxylic acid;trihydrochloride.
What is the SMILES notation for 2-[4-(3-chlorophenyl)piperazin-1-yl]-6-(pentanoylamino)quinoline-4-carboxylic acid;trihydrochloride?
The canonical SMILES for 2-[4-(3-chlorophenyl)piperazin-1-yl]-6-(pentanoylamino)quinoline-4-carboxylic acid;trihydrochloride is CCCCC(=O)Nc1ccc2nc(N3CCN(c4cccc(Cl)c4)CC3)cc(C(=O)O)c2c1.Cl.Cl.Cl.
What is the InChIKey of 2-[4-(3-chlorophenyl)piperazin-1-yl]-6-(pentanoylamino)quinoline-4-carboxylic acid;trihydrochloride?
The InChIKey is CUAIIPMORXPKLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN4O3.3ClH/c1-2-3-7-24(31)27-18-8-9-22-20(15-18)21(25(32)33)16-23(28-22)30-12-10-29(11-13-30)19-6-4-5-17(26)14-19;;;/h4-6,8-9,14-16H,2-3,7,10-13H2,1H3,(H,27,31)(H,32,33);3*1H.
What are the key properties of 2-[4-(3-chlorophenyl)piperazin-1-yl]-6-(pentanoylamino)quinoline-4-carboxylic acid;trihydrochloride?
2-[4-(3-chlorophenyl)piperazin-1-yl]-6-(pentanoylamino)quinoline-4-carboxylic acid;trihydrochloride has a molecular weight of 576.35 g/mol, XLogP of 6.31, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chlorophenyl)piperazin-1-yl]-6-(pentanoylamino)quinoline-4-carboxylic acid;trihydrochloride is sourced from PubChem (CID 146058182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).