2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1-yl]-6-(propanoylamino)quinoline-4-carboxylic acid

C25H26ClN5O4 — CID 50783972

IUPAC2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1-yl]-6-(propanoylamino)quinoline-4-carboxylic acid
SMILESCCC(=O)Nc1ccc2nc(N3CCN(CC(=O)Nc4ccccc4Cl)CC3)cc(C(=O)O)c2c1
InChIInChI=1S/C25H26ClN5O4/c1-2-23(32)27-16-7-8-20-17(13-16)18(25(34)35)14-22(28-20)31-11-9-30(10-12-31)15-24(33)29-21-6-4-3-5-19(21)26/h3-8,13-14H,2,9-12,15H2,1H3,(H,27,32)(H,29,33)(H,34,35)
InChIKeyPPZIHFPFHCMHPR-UHFFFAOYSA-N
MW495.97 g/mol
LogP3.70
Rot. Bonds7

About 2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1-yl]-6-(propanoylamino)quinoline-4-carboxylic acid

2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1-yl]-6-(propanoylamino)quinoline-4-carboxylic acid (PubChem CID 50783972) has the molecular formula C25H26ClN5O4 and a molecular weight of 495.97 g/mol. Its IUPAC name is 2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1-yl]-6-(propanoylamino)quinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1-yl]-6-(propanoylamino)quinoline-4-carboxylic acid
PubChem CID50783972
Molecular FormulaC25H26ClN5O4
Molecular Weight495.97 g/mol
Exact Mass495.17
IUPAC Name2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1-yl]-6-(propanoylamino)quinoline-4-carboxylic acid
SMILESCCC(=O)Nc1ccc2nc(N3CCN(CC(=O)Nc4ccccc4Cl)CC3)cc(C(=O)O)c2c1
InChIInChI=1S/C25H26ClN5O4/c1-2-23(32)27-16-7-8-20-17(13-16)18(25(34)35)14-22(28-20)31-11-9-30(10-12-31)15-24(33)29-21-6-4-3-5-19(21)26/h3-8,13-14H,2,9-12,15H2,1H3,(H,27,32)(H,29,33)(H,34,35)
InChIKeyPPZIHFPFHCMHPR-UHFFFAOYSA-N
XLogP3.70
TPSA114.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.97
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1-yl]-6-(propanoylamino)quinoline-4-carboxylic acid with MolForge

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Related Compounds

6-(butanoylamino)-2-[4-(2-chlorophenyl)piperazin-1-yl]quinoline-4-carboxylic acid;trihydrochloride
CID 146058111
2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-6-(propanoylamino)quinoline-4-carboxylic acid;trihydrochloride
CID 146058241
6-[(2-chlorobenzoyl)amino]-2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]quinoline-4-carboxylic acid
CID 50784084
6-(3-methylbutanoylamino)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]quinoline-4-carboxylic acid
CID 50784091
6-[(2-chlorophenyl)sulfonylamino]-2-(4-ethylpiperazin-1-yl)quinoline-4-carboxylic acid
CID 50773038
6-acetamido-2-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]quinoline-4-carboxylic acid
CID 50784138
2-[4-(2-chlorophenyl)piperazin-1-yl]-6-(2-methylpropanoylamino)quinoline-4-carboxylic acid
CID 50784225
6-[(3-chlorobenzoyl)amino]-2-(4-ethylpiperazin-1-yl)quinoline-4-carboxylic acid
CID 50784144
2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-6-[(2-methoxyacetyl)amino]quinoline-4-carboxylic acid
CID 50784030
6-(cyclobutanecarbonylamino)-2-[4-[2-(2-methylpropylamino)-2-oxoethyl]piperazin-1-yl]quinoline-4-carboxylic acid
CID 50784166
2-[4-(4-methylquinolin-2-yl)piperazin-1-yl]-N-phenylacetamide
CID 134017909
6-(2,2-dimethylpropanoylamino)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]quinoline-4-carboxylic acid
CID 50784210

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1-yl]-6-(propanoylamino)quinoline-4-carboxylic acid?
The IUPAC name of 2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1-yl]-6-(propanoylamino)quinoline-4-carboxylic acid (CID 50783972) is 2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1-yl]-6-(propanoylamino)quinoline-4-carboxylic acid.
What is the SMILES notation for 2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1-yl]-6-(propanoylamino)quinoline-4-carboxylic acid?
The canonical SMILES for 2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1-yl]-6-(propanoylamino)quinoline-4-carboxylic acid is CCC(=O)Nc1ccc2nc(N3CCN(CC(=O)Nc4ccccc4Cl)CC3)cc(C(=O)O)c2c1.
What is the InChIKey of 2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1-yl]-6-(propanoylamino)quinoline-4-carboxylic acid?
The InChIKey is PPZIHFPFHCMHPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN5O4/c1-2-23(32)27-16-7-8-20-17(13-16)18(25(34)35)14-22(28-20)31-11-9-30(10-12-31)15-24(33)29-21-6-4-3-5-19(21)26/h3-8,13-14H,2,9-12,15H2,1H3,(H,27,32)(H,29,33)(H,34,35).
What are the key properties of 2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1-yl]-6-(propanoylamino)quinoline-4-carboxylic acid?
2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1-yl]-6-(propanoylamino)quinoline-4-carboxylic acid has a molecular weight of 495.97 g/mol, XLogP of 3.70, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1-yl]-6-(propanoylamino)quinoline-4-carboxylic acid is sourced from PubChem (CID 50783972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).