6-[(3-chlorobenzoyl)amino]-2-[4-(2-cyanoethyl)piperazin-1-yl]quinoline-4-carboxylic acid

C24H22ClN5O3 — CID 46327023

IUPAC6-[(3-chlorobenzoyl)amino]-2-[4-(2-cyanoethyl)piperazin-1-yl]quinoline-4-carboxylic acid
SMILESN#CCCN1CCN(c2cc(C(=O)O)c3cc(NC(=O)c4cccc(Cl)c4)ccc3n2)CC1
InChIInChI=1S/C24H22ClN5O3/c25-17-4-1-3-16(13-17)23(31)27-18-5-6-21-19(14-18)20(24(32)33)15-22(28-21)30-11-9-29(10-12-30)8-2-7-26/h1,3-6,13-15H,2,8-12H2,(H,27,31)(H,32,33)
InChIKeyFVOKFRRHDIFFIW-UHFFFAOYSA-N
MW463.93 g/mol
LogP3.87
Rot. Bonds6

About 6-[(3-chlorobenzoyl)amino]-2-[4-(2-cyanoethyl)piperazin-1-yl]quinoline-4-carboxylic acid

6-[(3-chlorobenzoyl)amino]-2-[4-(2-cyanoethyl)piperazin-1-yl]quinoline-4-carboxylic acid (PubChem CID 46327023) has the molecular formula C24H22ClN5O3 and a molecular weight of 463.93 g/mol. Its IUPAC name is 6-[(3-chlorobenzoyl)amino]-2-[4-(2-cyanoethyl)piperazin-1-yl]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name6-[(3-chlorobenzoyl)amino]-2-[4-(2-cyanoethyl)piperazin-1-yl]quinoline-4-carboxylic acid
PubChem CID46327023
Molecular FormulaC24H22ClN5O3
Molecular Weight463.93 g/mol
Exact Mass463.14
IUPAC Name6-[(3-chlorobenzoyl)amino]-2-[4-(2-cyanoethyl)piperazin-1-yl]quinoline-4-carboxylic acid
SMILESN#CCCN1CCN(c2cc(C(=O)O)c3cc(NC(=O)c4cccc(Cl)c4)ccc3n2)CC1
InChIInChI=1S/C24H22ClN5O3/c25-17-4-1-3-16(13-17)23(31)27-18-5-6-21-19(14-18)20(24(32)33)15-22(28-21)30-11-9-29(10-12-30)8-2-7-26/h1,3-6,13-15H,2,8-12H2,(H,27,31)(H,32,33)
InChIKeyFVOKFRRHDIFFIW-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-[(3-chlorobenzoyl)amino]-2-[4-(2-cyanoethyl)piperazin-1-yl]quinoline-4-carboxylic acid with MolForge

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Related Compounds

6-[(4-chlorobenzoyl)amino]-2-[4-(2-cyanoethyl)piperazin-1-yl]quinoline-4-carboxylic acid
CID 46326941
6-[(3-chlorobenzoyl)amino]-2-(4-ethylpiperazin-1-yl)quinoline-4-carboxylic acid
CID 50784144
6-acetamido-2-[4-(2-cyanoethyl)piperazin-1-yl]quinoline-4-carboxylic acid
CID 46327001
6-[(3-chlorobenzoyl)amino]-2-(4-methyl-1,4-diazepan-1-yl)quinoline-4-carboxylic acid
CID 50783032
3-chloro-N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]benzamide
CID 15987637
2-[4-(2-cyanoethyl)piperazin-1-yl]-6-[[2-(4-methylphenyl)acetyl]amino]quinoline-4-carboxylic acid
CID 46327046
6-[(3-methylbenzoyl)amino]-2-(4-propylpiperazin-1-yl)quinoline-4-carboxylic acid;trihydrochloride
CID 146058152
6-[(3-chlorobenzoyl)amino]-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]quinoline-4-carboxylic acid
CID 92870024
6-[(2-chlorophenyl)sulfonylamino]-2-[4-(2-cyanoethyl)piperazin-1-yl]quinoline-4-carboxylic acid;trihydrochloride
CID 146057082
2-[4-(2-cyanoethyl)piperazin-1-yl]-6-[[2-(4-methoxyphenyl)acetyl]amino]quinoline-4-carboxylic acid
CID 46327039
6-[(3-chlorobenzoyl)amino]-2-[(3R)-3-methylpiperidin-1-yl]quinoline-4-carboxylic acid
CID 92870043
2-[4-(3-chlorophenyl)piperazin-1-yl]-6-(2-methylpropanoylamino)quinoline-4-carboxylic acid;trihydrochloride
CID 146058155

Frequently Asked Questions

What is the IUPAC name of 6-[(3-chlorobenzoyl)amino]-2-[4-(2-cyanoethyl)piperazin-1-yl]quinoline-4-carboxylic acid?
The IUPAC name of 6-[(3-chlorobenzoyl)amino]-2-[4-(2-cyanoethyl)piperazin-1-yl]quinoline-4-carboxylic acid (CID 46327023) is 6-[(3-chlorobenzoyl)amino]-2-[4-(2-cyanoethyl)piperazin-1-yl]quinoline-4-carboxylic acid.
What is the SMILES notation for 6-[(3-chlorobenzoyl)amino]-2-[4-(2-cyanoethyl)piperazin-1-yl]quinoline-4-carboxylic acid?
The canonical SMILES for 6-[(3-chlorobenzoyl)amino]-2-[4-(2-cyanoethyl)piperazin-1-yl]quinoline-4-carboxylic acid is N#CCCN1CCN(c2cc(C(=O)O)c3cc(NC(=O)c4cccc(Cl)c4)ccc3n2)CC1.
What is the InChIKey of 6-[(3-chlorobenzoyl)amino]-2-[4-(2-cyanoethyl)piperazin-1-yl]quinoline-4-carboxylic acid?
The InChIKey is FVOKFRRHDIFFIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN5O3/c25-17-4-1-3-16(13-17)23(31)27-18-5-6-21-19(14-18)20(24(32)33)15-22(28-21)30-11-9-29(10-12-30)8-2-7-26/h1,3-6,13-15H,2,8-12H2,(H,27,31)(H,32,33).
What are the key properties of 6-[(3-chlorobenzoyl)amino]-2-[4-(2-cyanoethyl)piperazin-1-yl]quinoline-4-carboxylic acid?
6-[(3-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-[(3-chlorobenzoyl)amino]-2-[4-(2-cyanoethyl)piperazin-1-yl]quinoline-4-carboxylic acid is sourced from PubChem (CID 46327023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).