6-[(4-chlorobenzoyl)amino]-2-[4-(2-cyanoethyl)piperazin-1-yl]quinoline-4-carboxylic acid

C24H22ClN5O3 — CID 46326941

IUPAC6-[(4-chlorobenzoyl)amino]-2-[4-(2-cyanoethyl)piperazin-1-yl]quinoline-4-carboxylic acid
SMILESN#CCCN1CCN(c2cc(C(=O)O)c3cc(NC(=O)c4ccc(Cl)cc4)ccc3n2)CC1
InChIInChI=1S/C24H22ClN5O3/c25-17-4-2-16(3-5-17)23(31)27-18-6-7-21-19(14-18)20(24(32)33)15-22(28-21)30-12-10-29(11-13-30)9-1-8-26/h2-7,14-15H,1,9-13H2,(H,27,31)(H,32,33)
InChIKeyRTVXPDPWBZZFRD-UHFFFAOYSA-N
MW463.93 g/mol
LogP3.87
Rot. Bonds6

About 6-[(4-chlorobenzoyl)amino]-2-[4-(2-cyanoethyl)piperazin-1-yl]quinoline-4-carboxylic acid

6-[(4-chlorobenzoyl)amino]-2-[4-(2-cyanoethyl)piperazin-1-yl]quinoline-4-carboxylic acid (PubChem CID 46326941) has the molecular formula C24H22ClN5O3 and a molecular weight of 463.93 g/mol. Its IUPAC name is 6-[(4-chlorobenzoyl)amino]-2-[4-(2-cyanoethyl)piperazin-1-yl]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name6-[(4-chlorobenzoyl)amino]-2-[4-(2-cyanoethyl)piperazin-1-yl]quinoline-4-carboxylic acid
PubChem CID46326941
Molecular FormulaC24H22ClN5O3
Molecular Weight463.93 g/mol
Exact Mass463.14
IUPAC Name6-[(4-chlorobenzoyl)amino]-2-[4-(2-cyanoethyl)piperazin-1-yl]quinoline-4-carboxylic acid
SMILESN#CCCN1CCN(c2cc(C(=O)O)c3cc(NC(=O)c4ccc(Cl)cc4)ccc3n2)CC1
InChIInChI=1S/C24H22ClN5O3/c25-17-4-2-16(3-5-17)23(31)27-18-6-7-21-19(14-18)20(24(32)33)15-22(28-21)30-12-10-29(11-13-30)9-1-8-26/h2-7,14-15H,1,9-13H2,(H,27,31)(H,32,33)
InChIKeyRTVXPDPWBZZFRD-UHFFFAOYSA-N
XLogP3.87
TPSA109.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.93
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-[(4-chlorobenzoyl)amino]-2-[4-(2-cyanoethyl)piperazin-1-yl]quinoline-4-carboxylic acid with MolForge

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Related Compounds

6-[(3-chlorobenzoyl)amino]-2-[4-(2-cyanoethyl)piperazin-1-yl]quinoline-4-carboxylic acid
CID 46327023
6-acetamido-2-[4-(2-cyanoethyl)piperazin-1-yl]quinoline-4-carboxylic acid
CID 46327001
2-[4-(2-cyanoethyl)piperazin-1-yl]-6-[[2-(4-methylphenyl)acetyl]amino]quinoline-4-carboxylic acid
CID 46327046
5-[(4-chlorobenzoyl)amino]-2-[4-(2-cyanoethyl)piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 146061015
2-[4-(2-cyanoethyl)piperazin-1-yl]-6-[[2-(4-methoxyphenyl)acetyl]amino]quinoline-4-carboxylic acid
CID 46327039
6-[(3-chlorobenzoyl)amino]-2-(4-ethylpiperazin-1-yl)quinoline-4-carboxylic acid
CID 50784144
6-[(2-chlorophenyl)sulfonylamino]-2-[4-(2-cyanoethyl)piperazin-1-yl]quinoline-4-carboxylic acid;trihydrochloride
CID 146057082
6-[(3-methylbenzoyl)amino]-2-(4-propylpiperazin-1-yl)quinoline-4-carboxylic acid;trihydrochloride
CID 146058152
6-[(3-chlorobenzoyl)amino]-2-(4-methyl-1,4-diazepan-1-yl)quinoline-4-carboxylic acid
CID 50783032
2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-6-[(4-fluorobenzoyl)amino]quinoline-4-carboxylic acid
CID 50784045
2-[4-(2-cyanoethyl)piperazin-1-yl]-6-[[4-(2-methylpropyl)phenyl]sulfonylamino]quinoline-4-carboxylic acid
CID 46298227
6-[(4-chlorobenzoyl)amino]-2-(3-ethoxycarbonylpiperidin-1-yl)quinoline-4-carboxylic acid
CID 46326846

Frequently Asked Questions

What is the IUPAC name of 6-[(4-chlorobenzoyl)amino]-2-[4-(2-cyanoethyl)piperazin-1-yl]quinoline-4-carboxylic acid?
The IUPAC name of 6-[(4-chlorobenzoyl)amino]-2-[4-(2-cyanoethyl)piperazin-1-yl]quinoline-4-carboxylic acid (CID 46326941) is 6-[(4-chlorobenzoyl)amino]-2-[4-(2-cyanoethyl)piperazin-1-yl]quinoline-4-carboxylic acid.
What is the SMILES notation for 6-[(4-chlorobenzoyl)amino]-2-[4-(2-cyanoethyl)piperazin-1-yl]quinoline-4-carboxylic acid?
The canonical SMILES for 6-[(4-chlorobenzoyl)amino]-2-[4-(2-cyanoethyl)piperazin-1-yl]quinoline-4-carboxylic acid is N#CCCN1CCN(c2cc(C(=O)O)c3cc(NC(=O)c4ccc(Cl)cc4)ccc3n2)CC1.
What is the InChIKey of 6-[(4-chlorobenzoyl)amino]-2-[4-(2-cyanoethyl)piperazin-1-yl]quinoline-4-carboxylic acid?
The InChIKey is RTVXPDPWBZZFRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN5O3/c25-17-4-2-16(3-5-17)23(31)27-18-6-7-21-19(14-18)20(24(32)33)15-22(28-21)30-12-10-29(11-13-30)9-1-8-26/h2-7,14-15H,1,9-13H2,(H,27,31)(H,32,33).
What are the key properties of 6-[(4-chlorobenzoyl)amino]-2-[4-(2-cyanoethyl)piperazin-1-yl]quinoline-4-carboxylic acid?
6-[(4-chlorobenzoyl)amino]-2-[4-(2-cyanoethyl)piperazin-1-yl]quinoline-4-carboxylic acid has a molecular weight of 463.93 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chlorobenzoyl)amino]-2-[4-(2-cyanoethyl)piperazin-1-yl]quinoline-4-carboxylic acid is sourced from PubChem (CID 46326941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).