6-[(3-methylbenzoyl)amino]-2-(4-propylpiperazin-1-yl)quinoline-4-carboxylic acid;trihydrochloride

C25H31Cl3N4O3 — CID 146058152

IUPAC6-[(3-methylbenzoyl)amino]-2-(4-propylpiperazin-1-yl)quinoline-4-carboxylic acid;trihydrochloride
SMILESCCCN1CCN(c2cc(C(=O)O)c3cc(NC(=O)c4cccc(C)c4)ccc3n2)CC1.Cl.Cl.Cl
InChIInChI=1S/C25H28N4O3.3ClH/c1-3-9-28-10-12-29(13-11-28)23-16-21(25(31)32)20-15-19(7-8-22(20)27-23)26-24(30)18-6-4-5-17(2)14-18;;;/h4-8,14-16H,3,9-13H2,1-2H3,(H,26,30)(H,31,32);3*1H
InChIKeyYDKWIVCDOQBMHW-UHFFFAOYSA-N
MW541.91 g/mol
LogP5.29
Rot. Bonds6

About 6-[(3-methylbenzoyl)amino]-2-(4-propylpiperazin-1-yl)quinoline-4-carboxylic acid;trihydrochloride

6-[(3-methylbenzoyl)amino]-2-(4-propylpiperazin-1-yl)quinoline-4-carboxylic acid;trihydrochloride (PubChem CID 146058152) has the molecular formula C25H31Cl3N4O3 and a molecular weight of 541.91 g/mol. Its IUPAC name is 6-[(3-methylbenzoyl)amino]-2-(4-propylpiperazin-1-yl)quinoline-4-carboxylic acid;trihydrochloride.

Molecular Properties

Compound Name6-[(3-methylbenzoyl)amino]-2-(4-propylpiperazin-1-yl)quinoline-4-carboxylic acid;trihydrochloride
PubChem CID146058152
Molecular FormulaC25H31Cl3N4O3
Molecular Weight541.91 g/mol
Exact Mass540.15
IUPAC Name6-[(3-methylbenzoyl)amino]-2-(4-propylpiperazin-1-yl)quinoline-4-carboxylic acid;trihydrochloride
SMILESCCCN1CCN(c2cc(C(=O)O)c3cc(NC(=O)c4cccc(C)c4)ccc3n2)CC1.Cl.Cl.Cl
InChIInChI=1S/C25H28N4O3.3ClH/c1-3-9-28-10-12-29(13-11-28)23-16-21(25(31)32)20-15-19(7-8-22(20)27-23)26-24(30)18-6-4-5-17(2)14-18;;;/h4-8,14-16H,3,9-13H2,1-2H3,(H,26,30)(H,31,32);3*1H
InChIKeyYDKWIVCDOQBMHW-UHFFFAOYSA-N
XLogP5.29
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.91
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-[(3-methylbenzoyl)amino]-2-(4-propylpiperazin-1-yl)quinoline-4-carboxylic acid;trihydrochloride with MolForge

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Related Compounds

6-[(3-methylphenyl)sulfonylamino]-2-(4-propylpiperazin-1-yl)quinoline-4-carboxylic acid;trihydrochloride
CID 146057120
6-[(3-chlorobenzoyl)amino]-2-(4-ethylpiperazin-1-yl)quinoline-4-carboxylic acid
CID 50784144
6-[(4-methylbenzoyl)amino]-2-[4-(3-methylphenyl)piperazin-1-yl]quinoline-4-carboxylic acid
CID 46326933
6-[(3-methylbenzoyl)amino]-2-(4-piperidin-1-ylpiperidin-1-yl)quinoline-4-carboxylic acid
CID 50784104
5-[(3-methylbenzoyl)amino]-2-(4-propylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid
CID 146060722
6-[(4-fluorobenzoyl)amino]-2-[4-(3-methylphenyl)piperazin-1-yl]quinoline-4-carboxylic acid
CID 50784025
6-[(3-chlorobenzoyl)amino]-2-[4-(2-cyanoethyl)piperazin-1-yl]quinoline-4-carboxylic acid
CID 46327023
2-(4-propylpiperazin-1-yl)-6-[(2,4,6-trimethylphenyl)sulfonylamino]quinoline-4-carboxylic acid;trihydrochloride
CID 146056879
6-[(2-methylbenzoyl)amino]-2-[4-(3-methylphenyl)piperazin-1-yl]quinoline-4-carboxylic acid;trihydrochloride
CID 146058146
6-[(3-chlorobenzoyl)amino]-2-(4-methyl-1,4-diazepan-1-yl)quinoline-4-carboxylic acid
CID 50783032
3-bromo-N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]benzamide
CID 46364134
N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]benzamide
CID 46364144

Frequently Asked Questions

What is the IUPAC name of 6-[(3-methylbenzoyl)amino]-2-(4-propylpiperazin-1-yl)quinoline-4-carboxylic acid;trihydrochloride?
The IUPAC name of 6-[(3-methylbenzoyl)amino]-2-(4-propylpiperazin-1-yl)quinoline-4-carboxylic acid;trihydrochloride (CID 146058152) is 6-[(3-methylbenzoyl)amino]-2-(4-propylpiperazin-1-yl)quinoline-4-carboxylic acid;trihydrochloride.
What is the SMILES notation for 6-[(3-methylbenzoyl)amino]-2-(4-propylpiperazin-1-yl)quinoline-4-carboxylic acid;trihydrochloride?
The canonical SMILES for 6-[(3-methylbenzoyl)amino]-2-(4-propylpiperazin-1-yl)quinoline-4-carboxylic acid;trihydrochloride is CCCN1CCN(c2cc(C(=O)O)c3cc(NC(=O)c4cccc(C)c4)ccc3n2)CC1.Cl.Cl.Cl.
What is the InChIKey of 6-[(3-methylbenzoyl)amino]-2-(4-propylpiperazin-1-yl)quinoline-4-carboxylic acid;trihydrochloride?
The InChIKey is YDKWIVCDOQBMHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3.3ClH/c1-3-9-28-10-12-29(13-11-28)23-16-21(25(31)32)20-15-19(7-8-22(20)27-23)26-24(30)18-6-4-5-17(2)14-18;;;/h4-8,14-16H,3,9-13H2,1-2H3,(H,26,30)(H,31,32);3*1H.
What are the key properties of 6-[(3-methylbenzoyl)amino]-2-(4-propylpiperazin-1-yl)quinoline-4-carboxylic acid;trihydrochloride?
6-[(3-methylbenzoyl)amino]-2-(4-propylpiperazin-1-yl)quinoline-4-carboxylic acid;trihydrochloride has a molecular weight of 541.91 g/mol, XLogP of 5.29, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-methylbenzoyl)amino]-2-(4-propylpiperazin-1-yl)quinoline-4-carboxylic acid;trihydrochloride is sourced from PubChem (CID 146058152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).