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

C26H27N5O3 — CID 46327046

IUPAC2-[4-(2-cyanoethyl)piperazin-1-yl]-6-[[2-(4-methylphenyl)acetyl]amino]quinoline-4-carboxylic acid
SMILESCc1ccc(CC(=O)Nc2ccc3nc(N4CCN(CCC#N)CC4)cc(C(=O)O)c3c2)cc1
InChIInChI=1S/C26H27N5O3/c1-18-3-5-19(6-4-18)15-25(32)28-20-7-8-23-21(16-20)22(26(33)34)17-24(29-23)31-13-11-30(12-14-31)10-2-9-27/h3-8,16-17H,2,10-15H2,1H3,(H,28,32)(H,33,34)
InChIKeyIESIXCXIXWPOBV-UHFFFAOYSA-N
MW457.53 g/mol
LogP3.46
Rot. Bonds7

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

2-[4-(2-cyanoethyl)piperazin-1-yl]-6-[[2-(4-methylphenyl)acetyl]amino]quinoline-4-carboxylic acid (PubChem CID 46327046) has the molecular formula C26H27N5O3 and a molecular weight of 457.53 g/mol. Its IUPAC name is 2-[4-(2-cyanoethyl)piperazin-1-yl]-6-[[2-(4-methylphenyl)acetyl]amino]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-(2-cyanoethyl)piperazin-1-yl]-6-[[2-(4-methylphenyl)acetyl]amino]quinoline-4-carboxylic acid
PubChem CID46327046
Molecular FormulaC26H27N5O3
Molecular Weight457.53 g/mol
Exact Mass457.21
IUPAC Name2-[4-(2-cyanoethyl)piperazin-1-yl]-6-[[2-(4-methylphenyl)acetyl]amino]quinoline-4-carboxylic acid
SMILESCc1ccc(CC(=O)Nc2ccc3nc(N4CCN(CCC#N)CC4)cc(C(=O)O)c3c2)cc1
InChIInChI=1S/C26H27N5O3/c1-18-3-5-19(6-4-18)15-25(32)28-20-7-8-23-21(16-20)22(26(33)34)17-24(29-23)31-13-11-30(12-14-31)10-2-9-27/h3-8,16-17H,2,10-15H2,1H3,(H,28,32)(H,33,34)
InChIKeyIESIXCXIXWPOBV-UHFFFAOYSA-N
XLogP3.46
TPSA109.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[4-(2-cyanoethyl)piperazin-1-yl]-6-[[2-(4-methoxyphenyl)acetyl]amino]quinoline-4-carboxylic acid
CID 46327039
6-acetamido-2-[4-(2-cyanoethyl)piperazin-1-yl]quinoline-4-carboxylic acid
CID 46327001
6-[(4-chlorobenzoyl)amino]-2-[4-(2-cyanoethyl)piperazin-1-yl]quinoline-4-carboxylic acid
CID 46326941
2-[4-(2-fluorophenyl)piperazin-1-yl]-6-[[2-(4-methylphenyl)acetyl]amino]quinoline-4-carboxylic acid;trihydrochloride
CID 146058354
6-[(3-chlorobenzoyl)amino]-2-[4-(2-cyanoethyl)piperazin-1-yl]quinoline-4-carboxylic acid
CID 46327023
2-[4-(2-cyanoethyl)piperazin-1-yl]-6-[[4-(2-methylpropyl)phenyl]sulfonylamino]quinoline-4-carboxylic acid
CID 46298227
6-[(2-chlorophenyl)sulfonylamino]-2-[4-(2-cyanoethyl)piperazin-1-yl]quinoline-4-carboxylic acid;trihydrochloride
CID 146057082
N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-2-(4-nitrophenyl)acetamide
CID 46504475
6-[(3-methylbenzoyl)amino]-2-(4-propylpiperazin-1-yl)quinoline-4-carboxylic acid;trihydrochloride
CID 146058152
6-(3-methylbutanoylamino)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]quinoline-4-carboxylic acid
CID 50784091
2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-6-(propanoylamino)quinoline-4-carboxylic acid;trihydrochloride
CID 146058241
2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-6-[(2-methoxyacetyl)amino]quinoline-4-carboxylic acid
CID 50784030

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-cyanoethyl)piperazin-1-yl]-6-[[2-(4-methylphenyl)acetyl]amino]quinoline-4-carboxylic acid?
The IUPAC name of 2-[4-(2-cyanoethyl)piperazin-1-yl]-6-[[2-(4-methylphenyl)acetyl]amino]quinoline-4-carboxylic acid (CID 46327046) is 2-[4-(2-cyanoethyl)piperazin-1-yl]-6-[[2-(4-methylphenyl)acetyl]amino]quinoline-4-carboxylic acid.
What is the SMILES notation for 2-[4-(2-cyanoethyl)piperazin-1-yl]-6-[[2-(4-methylphenyl)acetyl]amino]quinoline-4-carboxylic acid?
The canonical SMILES for 2-[4-(2-cyanoethyl)piperazin-1-yl]-6-[[2-(4-methylphenyl)acetyl]amino]quinoline-4-carboxylic acid is Cc1ccc(CC(=O)Nc2ccc3nc(N4CCN(CCC#N)CC4)cc(C(=O)O)c3c2)cc1.
What is the InChIKey of 2-[4-(2-cyanoethyl)piperazin-1-yl]-6-[[2-(4-methylphenyl)acetyl]amino]quinoline-4-carboxylic acid?
The InChIKey is IESIXCXIXWPOBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3/c1-18-3-5-19(6-4-18)15-25(32)28-20-7-8-23-21(16-20)22(26(33)34)17-24(29-23)31-13-11-30(12-14-31)10-2-9-27/h3-8,16-17H,2,10-15H2,1H3,(H,28,32)(H,33,34).
What are the key properties of 2-[4-(2-cyanoethyl)piperazin-1-yl]-6-[[2-(4-methylphenyl)acetyl]amino]quinoline-4-carboxylic acid?
2-[4-(2-cyanoethyl)piperazin-1-yl]-6-[[2-(4-methylphenyl)acetyl]amino]quinoline-4-carboxylic acid has a molecular weight of 457.53 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-cyanoethyl)piperazin-1-yl]-6-[[2-(4-methylphenyl)acetyl]amino]quinoline-4-carboxylic acid is sourced from PubChem (CID 46327046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).