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

C26H33Cl3N4O4 — CID 146058200

IUPAC2-[4-(4-methoxyphenyl)piperazin-1-yl]-6-(3-methylbutanoylamino)quinoline-4-carboxylic acid;trihydrochloride
SMILESCOc1ccc(N2CCN(c3cc(C(=O)O)c4cc(NC(=O)CC(C)C)ccc4n3)CC2)cc1.Cl.Cl.Cl
InChIInChI=1S/C26H30N4O4.3ClH/c1-17(2)14-25(31)27-18-4-9-23-21(15-18)22(26(32)33)16-24(28-23)30-12-10-29(11-13-30)19-5-7-20(34-3)8-6-19;;;/h4-9,15-17H,10-14H2,1-3H3,(H,27,31)(H,32,33);3*1H
InChIKeyFKXYJUROERUCCR-UHFFFAOYSA-N
MW571.93 g/mol
LogP5.52
Rot. Bonds7

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

2-[4-(4-methoxyphenyl)piperazin-1-yl]-6-(3-methylbutanoylamino)quinoline-4-carboxylic acid;trihydrochloride (PubChem CID 146058200) has the molecular formula C26H33Cl3N4O4 and a molecular weight of 571.93 g/mol. Its IUPAC name is 2-[4-(4-methoxyphenyl)piperazin-1-yl]-6-(3-methylbutanoylamino)quinoline-4-carboxylic acid;trihydrochloride.

Molecular Properties

Compound Name2-[4-(4-methoxyphenyl)piperazin-1-yl]-6-(3-methylbutanoylamino)quinoline-4-carboxylic acid;trihydrochloride
PubChem CID146058200
Molecular FormulaC26H33Cl3N4O4
Molecular Weight571.93 g/mol
Exact Mass570.16
IUPAC Name2-[4-(4-methoxyphenyl)piperazin-1-yl]-6-(3-methylbutanoylamino)quinoline-4-carboxylic acid;trihydrochloride
SMILESCOc1ccc(N2CCN(c3cc(C(=O)O)c4cc(NC(=O)CC(C)C)ccc4n3)CC2)cc1.Cl.Cl.Cl
InChIInChI=1S/C26H30N4O4.3ClH/c1-17(2)14-25(31)27-18-4-9-23-21(15-18)22(26(32)33)16-24(28-23)30-12-10-29(11-13-30)19-5-7-20(34-3)8-6-19;;;/h4-9,15-17H,10-14H2,1-3H3,(H,27,31)(H,32,33);3*1H
InChIKeyFKXYJUROERUCCR-UHFFFAOYSA-N
XLogP5.52
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.93
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-ethoxycarbonylpiperazin-1-yl)-6-(3-methylbutanoylamino)quinoline-4-carboxylic acid
CID 46326975
2-[4-(2-fluorophenyl)piperazin-1-yl]-6-(3-methylbutanoylamino)quinoline-4-carboxylic acid;trihydrochloride
CID 146058201
6-(3-methylbutanoylamino)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]quinoline-4-carboxylic acid
CID 50784091
6-[(4-methoxybenzoyl)amino]-2-(4-phenylpiperazin-1-yl)quinoline-4-carboxylic acid
CID 50784035
6-benzamido-2-[4-(3-methoxyphenyl)piperazin-1-yl]quinoline-4-carboxylic acid
CID 50783996
2-[4-(2-cyanoethyl)piperazin-1-yl]-6-[[2-(4-methoxyphenyl)acetyl]amino]quinoline-4-carboxylic acid
CID 46327039
6-[(2,5-dimethylphenyl)sulfonylamino]-2-[4-(4-methoxyphenyl)piperazin-1-yl]quinoline-4-carboxylic acid;trihydrochloride
CID 146056950
2-[4-(3-chlorophenyl)piperazin-1-yl]-6-[(2-methoxyacetyl)amino]quinoline-4-carboxylic acid
CID 50784207
2-[4-(4-methoxyphenyl)piperazin-1-yl]-6-(thiophen-2-ylsulfonylamino)quinoline-4-carboxylic acid
CID 46298178
2-[4-(3-chlorophenyl)piperazin-1-yl]-6-(2-methylpropanoylamino)quinoline-4-carboxylic acid;trihydrochloride
CID 146058155
2-[4-(3-chlorophenyl)piperazin-1-yl]-6-(pentanoylamino)quinoline-4-carboxylic acid;trihydrochloride
CID 146058182
2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-6-[(2-methoxyacetyl)amino]quinoline-4-carboxylic acid
CID 50784030

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methoxyphenyl)piperazin-1-yl]-6-(3-methylbutanoylamino)quinoline-4-carboxylic acid;trihydrochloride?
The IUPAC name of 2-[4-(4-methoxyphenyl)piperazin-1-yl]-6-(3-methylbutanoylamino)quinoline-4-carboxylic acid;trihydrochloride (CID 146058200) is 2-[4-(4-methoxyphenyl)piperazin-1-yl]-6-(3-methylbutanoylamino)quinoline-4-carboxylic acid;trihydrochloride.
What is the SMILES notation for 2-[4-(4-methoxyphenyl)piperazin-1-yl]-6-(3-methylbutanoylamino)quinoline-4-carboxylic acid;trihydrochloride?
The canonical SMILES for 2-[4-(4-methoxyphenyl)piperazin-1-yl]-6-(3-methylbutanoylamino)quinoline-4-carboxylic acid;trihydrochloride is COc1ccc(N2CCN(c3cc(C(=O)O)c4cc(NC(=O)CC(C)C)ccc4n3)CC2)cc1.Cl.Cl.Cl.
What is the InChIKey of 2-[4-(4-methoxyphenyl)piperazin-1-yl]-6-(3-methylbutanoylamino)quinoline-4-carboxylic acid;trihydrochloride?
The InChIKey is FKXYJUROERUCCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O4.3ClH/c1-17(2)14-25(31)27-18-4-9-23-21(15-18)22(26(32)33)16-24(28-23)30-12-10-29(11-13-30)19-5-7-20(34-3)8-6-19;;;/h4-9,15-17H,10-14H2,1-3H3,(H,27,31)(H,32,33);3*1H.
What are the key properties of 2-[4-(4-methoxyphenyl)piperazin-1-yl]-6-(3-methylbutanoylamino)quinoline-4-carboxylic acid;trihydrochloride?
2-[4-(4-methoxyphenyl)piperazin-1-yl]-6-(3-methylbutanoylamino)quinoline-4-carboxylic acid;trihydrochloride has a molecular weight of 571.93 g/mol, XLogP of 5.52, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methoxyphenyl)piperazin-1-yl]-6-(3-methylbutanoylamino)quinoline-4-carboxylic acid;trihydrochloride is sourced from PubChem (CID 146058200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).