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

C24H28Cl4N4O3 — CID 146058155

IUPAC2-[4-(3-chlorophenyl)piperazin-1-yl]-6-(2-methylpropanoylamino)quinoline-4-carboxylic acid;trihydrochloride
SMILESCC(C)C(=O)Nc1ccc2nc(N3CCN(c4cccc(Cl)c4)CC3)cc(C(=O)O)c2c1.Cl.Cl.Cl
InChIInChI=1S/C24H25ClN4O3.3ClH/c1-15(2)23(30)26-17-6-7-21-19(13-17)20(24(31)32)14-22(27-21)29-10-8-28(9-11-29)18-5-3-4-16(25)12-18;;;/h3-7,12-15H,8-11H2,1-2H3,(H,26,30)(H,31,32);3*1H
InChIKeyIBRJQNCAOHBIJX-UHFFFAOYSA-N
MW562.33 g/mol
LogP5.77
Rot. Bonds5

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

2-[4-(3-chlorophenyl)piperazin-1-yl]-6-(2-methylpropanoylamino)quinoline-4-carboxylic acid;trihydrochloride (PubChem CID 146058155) has the molecular formula C24H28Cl4N4O3 and a molecular weight of 562.33 g/mol. Its IUPAC name is 2-[4-(3-chlorophenyl)piperazin-1-yl]-6-(2-methylpropanoylamino)quinoline-4-carboxylic acid;trihydrochloride.

Molecular Properties

Compound Name2-[4-(3-chlorophenyl)piperazin-1-yl]-6-(2-methylpropanoylamino)quinoline-4-carboxylic acid;trihydrochloride
PubChem CID146058155
Molecular FormulaC24H28Cl4N4O3
Molecular Weight562.33 g/mol
Exact Mass560.09
IUPAC Name2-[4-(3-chlorophenyl)piperazin-1-yl]-6-(2-methylpropanoylamino)quinoline-4-carboxylic acid;trihydrochloride
SMILESCC(C)C(=O)Nc1ccc2nc(N3CCN(c4cccc(Cl)c4)CC3)cc(C(=O)O)c2c1.Cl.Cl.Cl
InChIInChI=1S/C24H25ClN4O3.3ClH/c1-15(2)23(30)26-17-6-7-21-19(13-17)20(24(31)32)14-22(27-21)29-10-8-28(9-11-29)18-5-3-4-16(25)12-18;;;/h3-7,12-15H,8-11H2,1-2H3,(H,26,30)(H,31,32);3*1H
InChIKeyIBRJQNCAOHBIJX-UHFFFAOYSA-N
XLogP5.77
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.33
LogP ≤ 55.77
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-(3-chlorophenyl)piperazin-1-yl]-6-[(2-methoxyacetyl)amino]quinoline-4-carboxylic acid
CID 50784207
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
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
6-[(4-fluorobenzoyl)amino]-2-[4-(3-methylphenyl)piperazin-1-yl]quinoline-4-carboxylic acid
CID 50784025
6-[(4-methoxybenzoyl)amino]-2-(4-phenylpiperazin-1-yl)quinoline-4-carboxylic acid
CID 50784035
2-[4-(4-methoxyphenyl)piperazin-1-yl]-6-(3-methylbutanoylamino)quinoline-4-carboxylic acid;trihydrochloride
CID 146058200

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chlorophenyl)piperazin-1-yl]-6-(2-methylpropanoylamino)quinoline-4-carboxylic acid;trihydrochloride?
The IUPAC name of 2-[4-(3-chlorophenyl)piperazin-1-yl]-6-(2-methylpropanoylamino)quinoline-4-carboxylic acid;trihydrochloride (CID 146058155) is 2-[4-(3-chlorophenyl)piperazin-1-yl]-6-(2-methylpropanoylamino)quinoline-4-carboxylic acid;trihydrochloride.
What is the SMILES notation for 2-[4-(3-chlorophenyl)piperazin-1-yl]-6-(2-methylpropanoylamino)quinoline-4-carboxylic acid;trihydrochloride?
The canonical SMILES for 2-[4-(3-chlorophenyl)piperazin-1-yl]-6-(2-methylpropanoylamino)quinoline-4-carboxylic acid;trihydrochloride is CC(C)C(=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-(2-methylpropanoylamino)quinoline-4-carboxylic acid;trihydrochloride?
The InChIKey is IBRJQNCAOHBIJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O3.3ClH/c1-15(2)23(30)26-17-6-7-21-19(13-17)20(24(31)32)14-22(27-21)29-10-8-28(9-11-29)18-5-3-4-16(25)12-18;;;/h3-7,12-15H,8-11H2,1-2H3,(H,26,30)(H,31,32);3*1H.
What are the key properties of 2-[4-(3-chlorophenyl)piperazin-1-yl]-6-(2-methylpropanoylamino)quinoline-4-carboxylic acid;trihydrochloride?
2-[4-(3-chlorophenyl)piperazin-1-yl]-6-(2-methylpropanoylamino)quinoline-4-carboxylic acid;trihydrochloride has a molecular weight of 562.33 g/mol, XLogP of 5.77, 5 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-(2-methylpropanoylamino)quinoline-4-carboxylic acid;trihydrochloride is sourced from PubChem (CID 146058155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).