2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-6-(cyclopentanecarbonylamino)quinoline-4-carboxylic acid

C27H29ClN4O3 — CID 46327054

IUPAC2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-6-(cyclopentanecarbonylamino)quinoline-4-carboxylic acid
SMILESCc1ccc(Cl)cc1N1CCN(c2cc(C(=O)O)c3cc(NC(=O)C4CCCC4)ccc3n2)CC1
InChIInChI=1S/C27H29ClN4O3/c1-17-6-7-19(28)14-24(17)31-10-12-32(13-11-31)25-16-22(27(34)35)21-15-20(8-9-23(21)30-25)29-26(33)18-4-2-3-5-18/h6-9,14-16,18H,2-5,10-13H2,1H3,(H,29,33)(H,34,35)
InChIKeyNOBNXCCKZMCEPA-UHFFFAOYSA-N
MW493.01 g/mol
LogP5.35
Rot. Bonds5

About 2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-6-(cyclopentanecarbonylamino)quinoline-4-carboxylic acid

2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-6-(cyclopentanecarbonylamino)quinoline-4-carboxylic acid (PubChem CID 46327054) has the molecular formula C27H29ClN4O3 and a molecular weight of 493.01 g/mol. Its IUPAC name is 2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-6-(cyclopentanecarbonylamino)quinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-6-(cyclopentanecarbonylamino)quinoline-4-carboxylic acid
PubChem CID46327054
Molecular FormulaC27H29ClN4O3
Molecular Weight493.01 g/mol
Exact Mass492.19
IUPAC Name2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-6-(cyclopentanecarbonylamino)quinoline-4-carboxylic acid
SMILESCc1ccc(Cl)cc1N1CCN(c2cc(C(=O)O)c3cc(NC(=O)C4CCCC4)ccc3n2)CC1
InChIInChI=1S/C27H29ClN4O3/c1-17-6-7-19(28)14-24(17)31-10-12-32(13-11-31)25-16-22(27(34)35)21-15-20(8-9-23(21)30-25)29-26(33)18-4-2-3-5-18/h6-9,14-16,18H,2-5,10-13H2,1H3,(H,29,33)(H,34,35)
InChIKeyNOBNXCCKZMCEPA-UHFFFAOYSA-N
XLogP5.35
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.01
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-(cyclopentanecarbonylamino)-2-[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]piperazin-1-yl]quinoline-4-carboxylic acid
CID 50783577
2-[4-(2-chlorophenyl)piperazin-1-yl]-6-(2-methylpropanoylamino)quinoline-4-carboxylic acid
CID 50784225
4-(5-chloro-2-methylphenyl)-N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]piperazine-1-carbothioamide
CID 46247979
6-(cyclobutanecarbonylamino)-2-[4-[2-(2-methylpropylamino)-2-oxoethyl]piperazin-1-yl]quinoline-4-carboxylic acid
CID 50784166
6-(butanoylamino)-2-[4-(2-chlorophenyl)piperazin-1-yl]quinoline-4-carboxylic acid;trihydrochloride
CID 146058111
4-(cyclooctanecarbonylamino)-2-methylbenzoic acid
CID 65019247
6-[(3-chlorobenzoyl)amino]-2-(4-methyl-1,4-diazepan-1-yl)quinoline-4-carboxylic acid
CID 50783032
6-[(4-chlorobenzoyl)amino]-2-(3-ethoxycarbonylpiperidin-1-yl)quinoline-4-carboxylic acid
CID 46326846
2-[4-(3-chlorophenyl)piperazin-1-yl]-6-(2-methylpropanoylamino)quinoline-4-carboxylic acid;trihydrochloride
CID 146058155
2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-6-[(2,4-dimethylphenyl)sulfonylamino]quinoline-4-carboxylic acid
CID 46298188
6-[(3-chlorobenzoyl)amino]-2-[(3R)-3-methylpiperidin-1-yl]quinoline-4-carboxylic acid
CID 92870043
2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-6-[(4-methoxyphenyl)sulfonylamino]quinoline-4-carboxylic acid;trihydrochloride
CID 146056882

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-6-(cyclopentanecarbonylamino)quinoline-4-carboxylic acid?
The IUPAC name of 2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-6-(cyclopentanecarbonylamino)quinoline-4-carboxylic acid (CID 46327054) is 2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-6-(cyclopentanecarbonylamino)quinoline-4-carboxylic acid.
What is the SMILES notation for 2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-6-(cyclopentanecarbonylamino)quinoline-4-carboxylic acid?
The canonical SMILES for 2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-6-(cyclopentanecarbonylamino)quinoline-4-carboxylic acid is Cc1ccc(Cl)cc1N1CCN(c2cc(C(=O)O)c3cc(NC(=O)C4CCCC4)ccc3n2)CC1.
What is the InChIKey of 2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-6-(cyclopentanecarbonylamino)quinoline-4-carboxylic acid?
The InChIKey is NOBNXCCKZMCEPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN4O3/c1-17-6-7-19(28)14-24(17)31-10-12-32(13-11-31)25-16-22(27(34)35)21-15-20(8-9-23(21)30-25)29-26(33)18-4-2-3-5-18/h6-9,14-16,18H,2-5,10-13H2,1H3,(H,29,33)(H,34,35).
What are the key properties of 2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-6-(cyclopentanecarbonylamino)quinoline-4-carboxylic acid?
2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-6-(cyclopentanecarbonylamino)quinoline-4-carboxylic acid has a molecular weight of 493.01 g/mol, XLogP of 5.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-6-(cyclopentanecarbonylamino)quinoline-4-carboxylic acid is sourced from PubChem (CID 46327054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).