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

C29H28N4O3 — CID 46326933

IUPAC6-[(4-methylbenzoyl)amino]-2-[4-(3-methylphenyl)piperazin-1-yl]quinoline-4-carboxylic acid
SMILESCc1ccc(C(=O)Nc2ccc3nc(N4CCN(c5cccc(C)c5)CC4)cc(C(=O)O)c3c2)cc1
InChIInChI=1S/C29H28N4O3/c1-19-6-8-21(9-7-19)28(34)30-22-10-11-26-24(17-22)25(29(35)36)18-27(31-26)33-14-12-32(13-15-33)23-5-3-4-20(2)16-23/h3-11,16-18H,12-15H2,1-2H3,(H,30,34)(H,35,36)
InChIKeyIDTPJILQXCHXLI-UHFFFAOYSA-N
MW480.57 g/mol
LogP5.13
Rot. Bonds5

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

6-[(4-methylbenzoyl)amino]-2-[4-(3-methylphenyl)piperazin-1-yl]quinoline-4-carboxylic acid (PubChem CID 46326933) has the molecular formula C29H28N4O3 and a molecular weight of 480.57 g/mol. Its IUPAC name is 6-[(4-methylbenzoyl)amino]-2-[4-(3-methylphenyl)piperazin-1-yl]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name6-[(4-methylbenzoyl)amino]-2-[4-(3-methylphenyl)piperazin-1-yl]quinoline-4-carboxylic acid
PubChem CID46326933
Molecular FormulaC29H28N4O3
Molecular Weight480.57 g/mol
Exact Mass480.22
IUPAC Name6-[(4-methylbenzoyl)amino]-2-[4-(3-methylphenyl)piperazin-1-yl]quinoline-4-carboxylic acid
SMILESCc1ccc(C(=O)Nc2ccc3nc(N4CCN(c5cccc(C)c5)CC4)cc(C(=O)O)c3c2)cc1
InChIInChI=1S/C29H28N4O3/c1-19-6-8-21(9-7-19)28(34)30-22-10-11-26-24(17-22)25(29(35)36)18-27(31-26)33-14-12-32(13-15-33)23-5-3-4-20(2)16-23/h3-11,16-18H,12-15H2,1-2H3,(H,30,34)(H,35,36)
InChIKeyIDTPJILQXCHXLI-UHFFFAOYSA-N
XLogP5.13
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.57
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-[(4-methylbenzoyl)amino]-2-[4-(3-methylphenyl)piperazin-1-yl]quinoline-4-carboxylic acid with MolForge

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Related Compounds

6-[(4-fluorobenzoyl)amino]-2-[4-(3-methylphenyl)piperazin-1-yl]quinoline-4-carboxylic acid
CID 50784025
6-[(2-methylbenzoyl)amino]-2-[4-(3-methylphenyl)piperazin-1-yl]quinoline-4-carboxylic acid;trihydrochloride
CID 146058146
6-benzamido-2-[4-(3-methoxyphenyl)piperazin-1-yl]quinoline-4-carboxylic acid
CID 50783996
6-[(4-methoxybenzoyl)amino]-2-(4-phenylpiperazin-1-yl)quinoline-4-carboxylic acid
CID 50784035
6-[(4-methylbenzoyl)amino]-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)quinoline-4-carboxylic acid
CID 46326914
6-[(3-methylbenzoyl)amino]-2-(4-propylpiperazin-1-yl)quinoline-4-carboxylic acid;trihydrochloride
CID 146058152
6-[(3-methylbenzoyl)amino]-2-(4-piperidin-1-ylpiperidin-1-yl)quinoline-4-carboxylic acid
CID 50784104
2-[4-(3-chlorophenyl)piperazin-1-yl]-6-(2-methylpropanoylamino)quinoline-4-carboxylic acid;trihydrochloride
CID 146058155
3-methyl-N-[6-[4-(3-methylphenyl)piperazin-1-yl]-3-pyridinyl]benzamide
CID 113014298
6-[(3-chlorobenzoyl)amino]-2-(4-ethylpiperazin-1-yl)quinoline-4-carboxylic acid
CID 50784144
6-[(3-chlorobenzoyl)amino]-2-(4-methyl-1,4-diazepan-1-yl)quinoline-4-carboxylic acid
CID 50783032
2-[4-(3-chlorophenyl)piperazin-1-yl]-6-[(2-methoxyacetyl)amino]quinoline-4-carboxylic acid
CID 50784207

Frequently Asked Questions

What is the IUPAC name of 6-[(4-methylbenzoyl)amino]-2-[4-(3-methylphenyl)piperazin-1-yl]quinoline-4-carboxylic acid?
The IUPAC name of 6-[(4-methylbenzoyl)amino]-2-[4-(3-methylphenyl)piperazin-1-yl]quinoline-4-carboxylic acid (CID 46326933) is 6-[(4-methylbenzoyl)amino]-2-[4-(3-methylphenyl)piperazin-1-yl]quinoline-4-carboxylic acid.
What is the SMILES notation for 6-[(4-methylbenzoyl)amino]-2-[4-(3-methylphenyl)piperazin-1-yl]quinoline-4-carboxylic acid?
The canonical SMILES for 6-[(4-methylbenzoyl)amino]-2-[4-(3-methylphenyl)piperazin-1-yl]quinoline-4-carboxylic acid is Cc1ccc(C(=O)Nc2ccc3nc(N4CCN(c5cccc(C)c5)CC4)cc(C(=O)O)c3c2)cc1.
What is the InChIKey of 6-[(4-methylbenzoyl)amino]-2-[4-(3-methylphenyl)piperazin-1-yl]quinoline-4-carboxylic acid?
The InChIKey is IDTPJILQXCHXLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O3/c1-19-6-8-21(9-7-19)28(34)30-22-10-11-26-24(17-22)25(29(35)36)18-27(31-26)33-14-12-32(13-15-33)23-5-3-4-20(2)16-23/h3-11,16-18H,12-15H2,1-2H3,(H,30,34)(H,35,36).
What are the key properties of 6-[(4-methylbenzoyl)amino]-2-[4-(3-methylphenyl)piperazin-1-yl]quinoline-4-carboxylic acid?
6-[(4-methylbenzoyl)amino]-2-[4-(3-methylphenyl)piperazin-1-yl]quinoline-4-carboxylic acid has a molecular weight of 480.57 g/mol, XLogP of 5.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-methylbenzoyl)amino]-2-[4-(3-methylphenyl)piperazin-1-yl]quinoline-4-carboxylic acid is sourced from PubChem (CID 46326933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).