2-[4-(2-fluorophenyl)piperazin-1-yl]-6-[[2-(4-methylphenyl)acetyl]amino]quinoline-4-carboxylic acid;trihydrochloride

C29H30Cl3FN4O3 — CID 146058354

IUPAC2-[4-(2-fluorophenyl)piperazin-1-yl]-6-[[2-(4-methylphenyl)acetyl]amino]quinoline-4-carboxylic acid;trihydrochloride
SMILESCc1ccc(CC(=O)Nc2ccc3nc(N4CCN(c5ccccc5F)CC4)cc(C(=O)O)c3c2)cc1.Cl.Cl.Cl
InChIInChI=1S/C29H27FN4O3.3ClH/c1-19-6-8-20(9-7-19)16-28(35)31-21-10-11-25-22(17-21)23(29(36)37)18-27(32-25)34-14-12-33(13-15-34)26-5-3-2-4-24(26)30;;;/h2-11,17-18H,12-16H2,1H3,(H,31,35)(H,36,37);3*1H
InChIKeyGNZRPLPKHSTAGH-UHFFFAOYSA-N
MW607.94 g/mol
LogP6.15
Rot. Bonds6

About 2-[4-(2-fluorophenyl)piperazin-1-yl]-6-[[2-(4-methylphenyl)acetyl]amino]quinoline-4-carboxylic acid;trihydrochloride

2-[4-(2-fluorophenyl)piperazin-1-yl]-6-[[2-(4-methylphenyl)acetyl]amino]quinoline-4-carboxylic acid;trihydrochloride (PubChem CID 146058354) has the molecular formula C29H30Cl3FN4O3 and a molecular weight of 607.94 g/mol. Its IUPAC name is 2-[4-(2-fluorophenyl)piperazin-1-yl]-6-[[2-(4-methylphenyl)acetyl]amino]quinoline-4-carboxylic acid;trihydrochloride.

Molecular Properties

Compound Name2-[4-(2-fluorophenyl)piperazin-1-yl]-6-[[2-(4-methylphenyl)acetyl]amino]quinoline-4-carboxylic acid;trihydrochloride
PubChem CID146058354
Molecular FormulaC29H30Cl3FN4O3
Molecular Weight607.94 g/mol
Exact Mass606.14
IUPAC Name2-[4-(2-fluorophenyl)piperazin-1-yl]-6-[[2-(4-methylphenyl)acetyl]amino]quinoline-4-carboxylic acid;trihydrochloride
SMILESCc1ccc(CC(=O)Nc2ccc3nc(N4CCN(c5ccccc5F)CC4)cc(C(=O)O)c3c2)cc1.Cl.Cl.Cl
InChIInChI=1S/C29H27FN4O3.3ClH/c1-19-6-8-20(9-7-19)16-28(35)31-21-10-11-25-22(17-21)23(29(36)37)18-27(32-25)34-14-12-33(13-15-34)26-5-3-2-4-24(26)30;;;/h2-11,17-18H,12-16H2,1H3,(H,31,35)(H,36,37);3*1H
InChIKeyGNZRPLPKHSTAGH-UHFFFAOYSA-N
XLogP6.15
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.94
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-(2-fluorophenyl)piperazin-1-yl]-6-[[2-(4-methylphenyl)acetyl]amino]quinoline-4-carboxylic acid;trihydrochloride with MolForge

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Related Compounds

2-[4-(2-fluorophenyl)piperazin-1-yl]-6-(3-methylbutanoylamino)quinoline-4-carboxylic acid;trihydrochloride
CID 146058201
6-(2,2-dimethylpropanoylamino)-2-[4-(2-fluorophenyl)piperazin-1-yl]quinoline-4-carboxylic acid
CID 46326993
2-[4-(2-cyanoethyl)piperazin-1-yl]-6-[[2-(4-methylphenyl)acetyl]amino]quinoline-4-carboxylic acid
CID 46327046
2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-6-(propanoylamino)quinoline-4-carboxylic acid;trihydrochloride
CID 146058241
6-(butanoylamino)-2-[4-(2-chlorophenyl)piperazin-1-yl]quinoline-4-carboxylic acid;trihydrochloride
CID 146058111
2-[4-(2-chlorophenyl)piperazin-1-yl]-6-(2-methylpropanoylamino)quinoline-4-carboxylic acid
CID 50784225
2-[4-(2-cyanoethyl)piperazin-1-yl]-6-[[2-(4-methoxyphenyl)acetyl]amino]quinoline-4-carboxylic acid
CID 46327039
6-[(4-methylbenzoyl)amino]-2-[4-(3-methylphenyl)piperazin-1-yl]quinoline-4-carboxylic acid
CID 46326933
6-[(4-methylbenzoyl)amino]-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)quinoline-4-carboxylic acid
CID 46326914
6-[(2-methylbenzoyl)amino]-2-[4-(3-methylphenyl)piperazin-1-yl]quinoline-4-carboxylic acid;trihydrochloride
CID 146058146
2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1-yl]-6-(propanoylamino)quinoline-4-carboxylic acid
CID 50783972
2-(2-chloro-6-fluorophenyl)-N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]acetamide
CID 22421740

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-fluorophenyl)piperazin-1-yl]-6-[[2-(4-methylphenyl)acetyl]amino]quinoline-4-carboxylic acid;trihydrochloride?
The IUPAC name of 2-[4-(2-fluorophenyl)piperazin-1-yl]-6-[[2-(4-methylphenyl)acetyl]amino]quinoline-4-carboxylic acid;trihydrochloride (CID 146058354) is 2-[4-(2-fluorophenyl)piperazin-1-yl]-6-[[2-(4-methylphenyl)acetyl]amino]quinoline-4-carboxylic acid;trihydrochloride.
What is the SMILES notation for 2-[4-(2-fluorophenyl)piperazin-1-yl]-6-[[2-(4-methylphenyl)acetyl]amino]quinoline-4-carboxylic acid;trihydrochloride?
The canonical SMILES for 2-[4-(2-fluorophenyl)piperazin-1-yl]-6-[[2-(4-methylphenyl)acetyl]amino]quinoline-4-carboxylic acid;trihydrochloride is Cc1ccc(CC(=O)Nc2ccc3nc(N4CCN(c5ccccc5F)CC4)cc(C(=O)O)c3c2)cc1.Cl.Cl.Cl.
What is the InChIKey of 2-[4-(2-fluorophenyl)piperazin-1-yl]-6-[[2-(4-methylphenyl)acetyl]amino]quinoline-4-carboxylic acid;trihydrochloride?
The InChIKey is GNZRPLPKHSTAGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN4O3.3ClH/c1-19-6-8-20(9-7-19)16-28(35)31-21-10-11-25-22(17-21)23(29(36)37)18-27(32-25)34-14-12-33(13-15-34)26-5-3-2-4-24(26)30;;;/h2-11,17-18H,12-16H2,1H3,(H,31,35)(H,36,37);3*1H.
What are the key properties of 2-[4-(2-fluorophenyl)piperazin-1-yl]-6-[[2-(4-methylphenyl)acetyl]amino]quinoline-4-carboxylic acid;trihydrochloride?
2-[4-(2-fluorophenyl)piperazin-1-yl]-6-[[2-(4-methylphenyl)acetyl]amino]quinoline-4-carboxylic acid;trihydrochloride has a molecular weight of 607.94 g/mol, XLogP of 6.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-fluorophenyl)piperazin-1-yl]-6-[[2-(4-methylphenyl)acetyl]amino]quinoline-4-carboxylic acid;trihydrochloride is sourced from PubChem (CID 146058354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).