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

C23H23ClN4O4 — CID 50784207

IUPAC2-[4-(3-chlorophenyl)piperazin-1-yl]-6-[(2-methoxyacetyl)amino]quinoline-4-carboxylic acid
SMILESCOCC(=O)Nc1ccc2nc(N3CCN(c4cccc(Cl)c4)CC3)cc(C(=O)O)c2c1
InChIInChI=1S/C23H23ClN4O4/c1-32-14-22(29)25-16-5-6-20-18(12-16)19(23(30)31)13-21(26-20)28-9-7-27(8-10-28)17-4-2-3-15(24)11-17/h2-6,11-13H,7-10,14H2,1H3,(H,25,29)(H,30,31)
InChIKeyKDUJBFXQHHGDQO-UHFFFAOYSA-N
MW454.91 g/mol
LogP3.50
Rot. Bonds6

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

2-[4-(3-chlorophenyl)piperazin-1-yl]-6-[(2-methoxyacetyl)amino]quinoline-4-carboxylic acid (PubChem CID 50784207) has the molecular formula C23H23ClN4O4 and a molecular weight of 454.91 g/mol. Its IUPAC name is 2-[4-(3-chlorophenyl)piperazin-1-yl]-6-[(2-methoxyacetyl)amino]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-(3-chlorophenyl)piperazin-1-yl]-6-[(2-methoxyacetyl)amino]quinoline-4-carboxylic acid
PubChem CID50784207
Molecular FormulaC23H23ClN4O4
Molecular Weight454.91 g/mol
Exact Mass454.14
IUPAC Name2-[4-(3-chlorophenyl)piperazin-1-yl]-6-[(2-methoxyacetyl)amino]quinoline-4-carboxylic acid
SMILESCOCC(=O)Nc1ccc2nc(N3CCN(c4cccc(Cl)c4)CC3)cc(C(=O)O)c2c1
InChIInChI=1S/C23H23ClN4O4/c1-32-14-22(29)25-16-5-6-20-18(12-16)19(23(30)31)13-21(26-20)28-9-7-27(8-10-28)17-4-2-3-15(24)11-17/h2-6,11-13H,7-10,14H2,1H3,(H,25,29)(H,30,31)
InChIKeyKDUJBFXQHHGDQO-UHFFFAOYSA-N
XLogP3.50
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.91
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(3-chlorophenyl)piperazin-1-yl]-6-(pentanoylamino)quinoline-4-carboxylic acid;trihydrochloride
CID 146058182
2-[4-(3-chlorophenyl)piperazin-1-yl]-6-(2-methylpropanoylamino)quinoline-4-carboxylic acid;trihydrochloride
CID 146058155
2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-6-[(2-methoxyacetyl)amino]quinoline-4-carboxylic acid
CID 50784030
6-benzamido-2-[4-(3-methoxyphenyl)piperazin-1-yl]quinoline-4-carboxylic acid
CID 50783996
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
6-[(4-methoxybenzoyl)amino]-2-(4-phenylpiperazin-1-yl)quinoline-4-carboxylic acid
CID 50784035
2-[4-(4-methoxyphenyl)piperazin-1-yl]-6-(3-methylbutanoylamino)quinoline-4-carboxylic acid;trihydrochloride
CID 146058200
6-[(4-methylbenzoyl)amino]-2-[4-(3-methylphenyl)piperazin-1-yl]quinoline-4-carboxylic acid
CID 46326933
6-(butanoylamino)-2-[4-(2-chlorophenyl)piperazin-1-yl]quinoline-4-carboxylic acid;trihydrochloride
CID 146058111
2-(4-methyl-1,4-diazepan-1-yl)-6-[(2-phenoxyacetyl)amino]quinoline-4-carboxylic acid
CID 50783033
6-[(2-methylbenzoyl)amino]-2-[4-(3-methylphenyl)piperazin-1-yl]quinoline-4-carboxylic acid;trihydrochloride
CID 146058146

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chlorophenyl)piperazin-1-yl]-6-[(2-methoxyacetyl)amino]quinoline-4-carboxylic acid?
The IUPAC name of 2-[4-(3-chlorophenyl)piperazin-1-yl]-6-[(2-methoxyacetyl)amino]quinoline-4-carboxylic acid (CID 50784207) is 2-[4-(3-chlorophenyl)piperazin-1-yl]-6-[(2-methoxyacetyl)amino]quinoline-4-carboxylic acid.
What is the SMILES notation for 2-[4-(3-chlorophenyl)piperazin-1-yl]-6-[(2-methoxyacetyl)amino]quinoline-4-carboxylic acid?
The canonical SMILES for 2-[4-(3-chlorophenyl)piperazin-1-yl]-6-[(2-methoxyacetyl)amino]quinoline-4-carboxylic acid is COCC(=O)Nc1ccc2nc(N3CCN(c4cccc(Cl)c4)CC3)cc(C(=O)O)c2c1.
What is the InChIKey of 2-[4-(3-chlorophenyl)piperazin-1-yl]-6-[(2-methoxyacetyl)amino]quinoline-4-carboxylic acid?
The InChIKey is KDUJBFXQHHGDQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O4/c1-32-14-22(29)25-16-5-6-20-18(12-16)19(23(30)31)13-21(26-20)28-9-7-27(8-10-28)17-4-2-3-15(24)11-17/h2-6,11-13H,7-10,14H2,1H3,(H,25,29)(H,30,31).
What are the key properties of 2-[4-(3-chlorophenyl)piperazin-1-yl]-6-[(2-methoxyacetyl)amino]quinoline-4-carboxylic acid?
2-[4-(3-chlorophenyl)piperazin-1-yl]-6-[(2-methoxyacetyl)amino]quinoline-4-carboxylic acid has a molecular weight of 454.91 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chlorophenyl)piperazin-1-yl]-6-[(2-methoxyacetyl)amino]quinoline-4-carboxylic acid is sourced from PubChem (CID 50784207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).