2-(4-ethoxycarbonylpiperazin-1-yl)-6-(3-methylbutanoylamino)quinoline-4-carboxylic acid

C22H28N4O5 — CID 46326975

IUPAC2-(4-ethoxycarbonylpiperazin-1-yl)-6-(3-methylbutanoylamino)quinoline-4-carboxylic acid
SMILESCCOC(=O)N1CCN(c2cc(C(=O)O)c3cc(NC(=O)CC(C)C)ccc3n2)CC1
InChIInChI=1S/C22H28N4O5/c1-4-31-22(30)26-9-7-25(8-10-26)19-13-17(21(28)29)16-12-15(5-6-18(16)24-19)23-20(27)11-14(2)3/h5-6,12-14H,4,7-11H2,1-3H3,(H,23,27)(H,28,29)
InChIKeySHVNGQLWZQYULF-UHFFFAOYSA-N
MW428.49 g/mol
LogP3.20
Rot. Bonds6

About 2-(4-ethoxycarbonylpiperazin-1-yl)-6-(3-methylbutanoylamino)quinoline-4-carboxylic acid

2-(4-ethoxycarbonylpiperazin-1-yl)-6-(3-methylbutanoylamino)quinoline-4-carboxylic acid (PubChem CID 46326975) has the molecular formula C22H28N4O5 and a molecular weight of 428.49 g/mol. Its IUPAC name is 2-(4-ethoxycarbonylpiperazin-1-yl)-6-(3-methylbutanoylamino)quinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-(4-ethoxycarbonylpiperazin-1-yl)-6-(3-methylbutanoylamino)quinoline-4-carboxylic acid
PubChem CID46326975
Molecular FormulaC22H28N4O5
Molecular Weight428.49 g/mol
Exact Mass428.21
IUPAC Name2-(4-ethoxycarbonylpiperazin-1-yl)-6-(3-methylbutanoylamino)quinoline-4-carboxylic acid
SMILESCCOC(=O)N1CCN(c2cc(C(=O)O)c3cc(NC(=O)CC(C)C)ccc3n2)CC1
InChIInChI=1S/C22H28N4O5/c1-4-31-22(30)26-9-7-25(8-10-26)19-13-17(21(28)29)16-12-15(5-6-18(16)24-19)23-20(27)11-14(2)3/h5-6,12-14H,4,7-11H2,1-3H3,(H,23,27)(H,28,29)
InChIKeySHVNGQLWZQYULF-UHFFFAOYSA-N
XLogP3.20
TPSA112.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-(4-ethoxycarbonylpiperazin-1-yl)-6-(3-methylbutanoylamino)quinoline-4-carboxylic acid with MolForge

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Related Compounds

2-(4-ethoxycarbonylpiperazin-1-yl)-6-(pentanoylamino)quinoline-4-carboxylic acid
CID 46326967
2-[4-(4-methoxyphenyl)piperazin-1-yl]-6-(3-methylbutanoylamino)quinoline-4-carboxylic acid;trihydrochloride
CID 146058200
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)piperazin-1-yl]-6-(3-methylbutanoylamino)quinoline-4-carboxylic acid;trihydrochloride
CID 146058201
ethyl 4-[5-(3-methylbutanoylamino)-2-pyridinyl]piperazine-1-carboxylate
CID 113014216
ethyl 4-[[1-methyl-5-(3-methylbutanoylamino)benzimidazol-2-yl]methyl]piperazine-1-carboxylate
CID 24761610
2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-6-[(2-methoxyacetyl)amino]quinoline-4-carboxylic acid
CID 50784030
6-(butanoylamino)-2-[4-(2-chlorophenyl)piperazin-1-yl]quinoline-4-carboxylic acid;trihydrochloride
CID 146058111
2-[4-(3-chlorophenyl)piperazin-1-yl]-6-[(2-methoxyacetyl)amino]quinoline-4-carboxylic acid
CID 50784207
6-(cyclobutanecarbonylamino)-2-[4-[2-(2-methylpropylamino)-2-oxoethyl]piperazin-1-yl]quinoline-4-carboxylic acid
CID 50784166
2-(4-methyl-1,4-diazepan-1-yl)-6-[(2-phenoxyacetyl)amino]quinoline-4-carboxylic acid
CID 50783033
6-acetamido-2-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]quinoline-4-carboxylic acid
CID 50784138

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxycarbonylpiperazin-1-yl)-6-(3-methylbutanoylamino)quinoline-4-carboxylic acid?
The IUPAC name of 2-(4-ethoxycarbonylpiperazin-1-yl)-6-(3-methylbutanoylamino)quinoline-4-carboxylic acid (CID 46326975) is 2-(4-ethoxycarbonylpiperazin-1-yl)-6-(3-methylbutanoylamino)quinoline-4-carboxylic acid.
What is the SMILES notation for 2-(4-ethoxycarbonylpiperazin-1-yl)-6-(3-methylbutanoylamino)quinoline-4-carboxylic acid?
The canonical SMILES for 2-(4-ethoxycarbonylpiperazin-1-yl)-6-(3-methylbutanoylamino)quinoline-4-carboxylic acid is CCOC(=O)N1CCN(c2cc(C(=O)O)c3cc(NC(=O)CC(C)C)ccc3n2)CC1.
What is the InChIKey of 2-(4-ethoxycarbonylpiperazin-1-yl)-6-(3-methylbutanoylamino)quinoline-4-carboxylic acid?
The InChIKey is SHVNGQLWZQYULF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O5/c1-4-31-22(30)26-9-7-25(8-10-26)19-13-17(21(28)29)16-12-15(5-6-18(16)24-19)23-20(27)11-14(2)3/h5-6,12-14H,4,7-11H2,1-3H3,(H,23,27)(H,28,29).
What are the key properties of 2-(4-ethoxycarbonylpiperazin-1-yl)-6-(3-methylbutanoylamino)quinoline-4-carboxylic acid?
2-(4-ethoxycarbonylpiperazin-1-yl)-6-(3-methylbutanoylamino)quinoline-4-carboxylic acid has a molecular weight of 428.49 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxycarbonylpiperazin-1-yl)-6-(3-methylbutanoylamino)quinoline-4-carboxylic acid is sourced from PubChem (CID 46326975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).