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

C21H27N5O5 — CID 50784030

IUPAC2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-6-[(2-methoxyacetyl)amino]quinoline-4-carboxylic acid
SMILESCOCC(=O)Nc1ccc2nc(N3CCN(CC(=O)N(C)C)CC3)cc(C(=O)O)c2c1
InChIInChI=1S/C21H27N5O5/c1-24(2)20(28)12-25-6-8-26(9-7-25)18-11-16(21(29)30)15-10-14(4-5-17(15)23-18)22-19(27)13-31-3/h4-5,10-11H,6-9,12-13H2,1-3H3,(H,22,27)(H,29,30)
InChIKeyLOQSVYXVONLGCL-UHFFFAOYSA-N
MW429.48 g/mol
LogP0.73
Rot. Bonds7

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

2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-6-[(2-methoxyacetyl)amino]quinoline-4-carboxylic acid (PubChem CID 50784030) has the molecular formula C21H27N5O5 and a molecular weight of 429.48 g/mol. Its IUPAC name is 2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-6-[(2-methoxyacetyl)amino]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-6-[(2-methoxyacetyl)amino]quinoline-4-carboxylic acid
PubChem CID50784030
Molecular FormulaC21H27N5O5
Molecular Weight429.48 g/mol
Exact Mass429.20
IUPAC Name2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-6-[(2-methoxyacetyl)amino]quinoline-4-carboxylic acid
SMILESCOCC(=O)Nc1ccc2nc(N3CCN(CC(=O)N(C)C)CC3)cc(C(=O)O)c2c1
InChIInChI=1S/C21H27N5O5/c1-24(2)20(28)12-25-6-8-26(9-7-25)18-11-16(21(29)30)15-10-14(4-5-17(15)23-18)22-19(27)13-31-3/h4-5,10-11H,6-9,12-13H2,1-3H3,(H,22,27)(H,29,30)
InChIKeyLOQSVYXVONLGCL-UHFFFAOYSA-N
XLogP0.73
TPSA115.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-6-[(2-methoxyacetyl)amino]quinoline-4-carboxylic acid with MolForge

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Related Compounds

2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-6-[(4-fluorobenzoyl)amino]quinoline-4-carboxylic acid
CID 50784045
6-[(2-chlorobenzoyl)amino]-2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]quinoline-4-carboxylic acid
CID 50784084
2-[4-(3-chlorophenyl)piperazin-1-yl]-6-[(2-methoxyacetyl)amino]quinoline-4-carboxylic acid
CID 50784207
6-(3-methylbutanoylamino)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]quinoline-4-carboxylic acid
CID 50784091
6-acetamido-2-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]quinoline-4-carboxylic acid
CID 50784138
2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1-yl]-6-(propanoylamino)quinoline-4-carboxylic acid
CID 50783972
6-(cyclopentanecarbonylamino)-2-[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]piperazin-1-yl]quinoline-4-carboxylic acid
CID 50783577
2-(4-ethoxycarbonylpiperazin-1-yl)-6-(3-methylbutanoylamino)quinoline-4-carboxylic acid
CID 46326975
2-(4-ethoxycarbonylpiperazin-1-yl)-6-(pentanoylamino)quinoline-4-carboxylic acid
CID 46326967
2-(4-methyl-1,4-diazepan-1-yl)-6-[(2-phenoxyacetyl)amino]quinoline-4-carboxylic acid
CID 50783033
6-(2,2-dimethylpropanoylamino)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]quinoline-4-carboxylic acid
CID 50784210
2-[4-(2-cyanoethyl)piperazin-1-yl]-6-[[2-(4-methoxyphenyl)acetyl]amino]quinoline-4-carboxylic acid
CID 46327039

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-6-[(2-methoxyacetyl)amino]quinoline-4-carboxylic acid?
The IUPAC name of 2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-6-[(2-methoxyacetyl)amino]quinoline-4-carboxylic acid (CID 50784030) is 2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-6-[(2-methoxyacetyl)amino]quinoline-4-carboxylic acid.
What is the SMILES notation for 2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-6-[(2-methoxyacetyl)amino]quinoline-4-carboxylic acid?
The canonical SMILES for 2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-6-[(2-methoxyacetyl)amino]quinoline-4-carboxylic acid is COCC(=O)Nc1ccc2nc(N3CCN(CC(=O)N(C)C)CC3)cc(C(=O)O)c2c1.
What is the InChIKey of 2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-6-[(2-methoxyacetyl)amino]quinoline-4-carboxylic acid?
The InChIKey is LOQSVYXVONLGCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O5/c1-24(2)20(28)12-25-6-8-26(9-7-25)18-11-16(21(29)30)15-10-14(4-5-17(15)23-18)22-19(27)13-31-3/h4-5,10-11H,6-9,12-13H2,1-3H3,(H,22,27)(H,29,30).
What are the key properties of 2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-6-[(2-methoxyacetyl)amino]quinoline-4-carboxylic acid?
2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-6-[(2-methoxyacetyl)amino]quinoline-4-carboxylic acid has a molecular weight of 429.48 g/mol, XLogP of 0.73, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-6-[(2-methoxyacetyl)amino]quinoline-4-carboxylic acid is sourced from PubChem (CID 50784030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).