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

C26H27N5O4 — CID 46327039

IUPAC2-[4-(2-cyanoethyl)piperazin-1-yl]-6-[[2-(4-methoxyphenyl)acetyl]amino]quinoline-4-carboxylic acid
SMILESCOc1ccc(CC(=O)Nc2ccc3nc(N4CCN(CCC#N)CC4)cc(C(=O)O)c3c2)cc1
InChIInChI=1S/C26H27N5O4/c1-35-20-6-3-18(4-7-20)15-25(32)28-19-5-8-23-21(16-19)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)
InChIKeyWZVRJURXNZRRCY-UHFFFAOYSA-N
MW473.53 g/mol
LogP3.16
Rot. Bonds8

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

2-[4-(2-cyanoethyl)piperazin-1-yl]-6-[[2-(4-methoxyphenyl)acetyl]amino]quinoline-4-carboxylic acid (PubChem CID 46327039) has the molecular formula C26H27N5O4 and a molecular weight of 473.53 g/mol. Its IUPAC name is 2-[4-(2-cyanoethyl)piperazin-1-yl]-6-[[2-(4-methoxyphenyl)acetyl]amino]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-(2-cyanoethyl)piperazin-1-yl]-6-[[2-(4-methoxyphenyl)acetyl]amino]quinoline-4-carboxylic acid
PubChem CID46327039
Molecular FormulaC26H27N5O4
Molecular Weight473.53 g/mol
Exact Mass473.21
IUPAC Name2-[4-(2-cyanoethyl)piperazin-1-yl]-6-[[2-(4-methoxyphenyl)acetyl]amino]quinoline-4-carboxylic acid
SMILESCOc1ccc(CC(=O)Nc2ccc3nc(N4CCN(CCC#N)CC4)cc(C(=O)O)c3c2)cc1
InChIInChI=1S/C26H27N5O4/c1-35-20-6-3-18(4-7-20)15-25(32)28-19-5-8-23-21(16-19)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)
InChIKeyWZVRJURXNZRRCY-UHFFFAOYSA-N
XLogP3.16
TPSA118.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-[4-(2-cyanoethyl)piperazin-1-yl]-6-[[2-(4-methylphenyl)acetyl]amino]quinoline-4-carboxylic acid
CID 46327046
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
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
2-[4-(4-methoxyphenyl)piperazin-1-yl]-6-(3-methylbutanoylamino)quinoline-4-carboxylic acid;trihydrochloride
CID 146058200
6-[(2-chlorophenyl)sulfonylamino]-2-[4-(2-cyanoethyl)piperazin-1-yl]quinoline-4-carboxylic acid;trihydrochloride
CID 146057082
6-[(4-methoxybenzoyl)amino]-2-(4-phenylpiperazin-1-yl)quinoline-4-carboxylic acid
CID 50784035
2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-6-[(2-methoxyacetyl)amino]quinoline-4-carboxylic acid
CID 50784030
2-[4-(2-fluorophenyl)piperazin-1-yl]-6-[[2-(4-methylphenyl)acetyl]amino]quinoline-4-carboxylic acid;trihydrochloride
CID 146058354
N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-2-(4-nitrophenyl)acetamide
CID 46504475
6-benzamido-2-[4-(3-methoxyphenyl)piperazin-1-yl]quinoline-4-carboxylic acid
CID 50783996

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-cyanoethyl)piperazin-1-yl]-6-[[2-(4-methoxyphenyl)acetyl]amino]quinoline-4-carboxylic acid?
The IUPAC name of 2-[4-(2-cyanoethyl)piperazin-1-yl]-6-[[2-(4-methoxyphenyl)acetyl]amino]quinoline-4-carboxylic acid (CID 46327039) is 2-[4-(2-cyanoethyl)piperazin-1-yl]-6-[[2-(4-methoxyphenyl)acetyl]amino]quinoline-4-carboxylic acid.
What is the SMILES notation for 2-[4-(2-cyanoethyl)piperazin-1-yl]-6-[[2-(4-methoxyphenyl)acetyl]amino]quinoline-4-carboxylic acid?
The canonical SMILES for 2-[4-(2-cyanoethyl)piperazin-1-yl]-6-[[2-(4-methoxyphenyl)acetyl]amino]quinoline-4-carboxylic acid is COc1ccc(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-methoxyphenyl)acetyl]amino]quinoline-4-carboxylic acid?
The InChIKey is WZVRJURXNZRRCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O4/c1-35-20-6-3-18(4-7-20)15-25(32)28-19-5-8-23-21(16-19)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-methoxyphenyl)acetyl]amino]quinoline-4-carboxylic acid?
2-[4-(2-cyanoethyl)piperazin-1-yl]-6-[[2-(4-methoxyphenyl)acetyl]amino]quinoline-4-carboxylic acid has a molecular weight of 473.53 g/mol, XLogP of 3.16, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-cyanoethyl)piperazin-1-yl]-6-[[2-(4-methoxyphenyl)acetyl]amino]quinoline-4-carboxylic acid is sourced from PubChem (CID 46327039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).