4-[[4-(carboxymethoxy)quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid

C24H28N4O9 — CID 22017501

IUPAC4-[[4-(carboxymethoxy)quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
SMILESCCOC(=O)N1CCN(C(=O)C(CCC(=O)O)NC(=O)c2cc(OCC(=O)O)c3ccccc3n2)CC1
InChIInChI=1S/C24H28N4O9/c1-2-36-24(35)28-11-9-27(10-12-28)23(34)17(7-8-20(29)30)26-22(33)18-13-19(37-14-21(31)32)15-5-3-4-6-16(15)25-18/h3-6,13,17H,2,7-12,14H2,1H3,(H,26,33)(H,29,30)(H,31,32)
InChIKeyUOCNRPPAOZAZIC-UHFFFAOYSA-N
MW516.51 g/mol
LogP0.96
Rot. Bonds10

About 4-[[4-(carboxymethoxy)quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid

4-[[4-(carboxymethoxy)quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid (PubChem CID 22017501) has the molecular formula C24H28N4O9 and a molecular weight of 516.51 g/mol. Its IUPAC name is 4-[[4-(carboxymethoxy)quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid.

Molecular Properties

Compound Name4-[[4-(carboxymethoxy)quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
PubChem CID22017501
Molecular FormulaC24H28N4O9
Molecular Weight516.51 g/mol
Exact Mass516.19
IUPAC Name4-[[4-(carboxymethoxy)quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
SMILESCCOC(=O)N1CCN(C(=O)C(CCC(=O)O)NC(=O)c2cc(OCC(=O)O)c3ccccc3n2)CC1
InChIInChI=1S/C24H28N4O9/c1-2-36-24(35)28-11-9-27(10-12-28)23(34)17(7-8-20(29)30)26-22(33)18-13-19(37-14-21(31)32)15-5-3-4-6-16(15)25-18/h3-6,13,17H,2,7-12,14H2,1H3,(H,26,33)(H,29,30)(H,31,32)
InChIKeyUOCNRPPAOZAZIC-UHFFFAOYSA-N
XLogP0.96
TPSA175.67 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.51
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[[4-(carboxymethoxy)quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid with MolForge

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Related Compounds

(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[4-[2-oxo-2-(3-phenylpyrrolidin-1-yl)ethoxy]quinoline-2-carbonyl]amino]pentanoic acid
CID 68599979
5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-oxopentanoic acid
CID 68598095
(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-oxopentanoic acid
CID 68598187
5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-[(3S)-3-methylsulfonylpyrrolidin-1-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-oxopentanoic acid
CID 25176002
4-[[4-(carboxymethylcarbamoyl)quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 22184784
5-(4-ethoxycarbonylpiperazin-1-yl)-4-[(4-methoxycarbonylquinoline-2-carbonyl)amino]-5-oxopentanoic acid
CID 22184822
5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-oxopentanoic acid
CID 68600440
4-[[4-[2-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 68602902
4-[[4-[2-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 68599625
4-[[4-[2-(5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 68598717
5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-(4-morpholin-4-ylpiperidin-1-yl)-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-oxopentanoic acid
CID 68600421
1-[2-[2-[[4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]quinolin-4-yl]oxyacetyl]-4,4-difluoropyrrolidine-2-carboxylic acid
CID 68600738

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(carboxymethoxy)quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?
The IUPAC name of 4-[[4-(carboxymethoxy)quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid (CID 22017501) is 4-[[4-(carboxymethoxy)quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid.
What is the SMILES notation for 4-[[4-(carboxymethoxy)quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?
The canonical SMILES for 4-[[4-(carboxymethoxy)quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid is CCOC(=O)N1CCN(C(=O)C(CCC(=O)O)NC(=O)c2cc(OCC(=O)O)c3ccccc3n2)CC1.
What is the InChIKey of 4-[[4-(carboxymethoxy)quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?
The InChIKey is UOCNRPPAOZAZIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O9/c1-2-36-24(35)28-11-9-27(10-12-28)23(34)17(7-8-20(29)30)26-22(33)18-13-19(37-14-21(31)32)15-5-3-4-6-16(15)25-18/h3-6,13,17H,2,7-12,14H2,1H3,(H,26,33)(H,29,30)(H,31,32).
What are the key properties of 4-[[4-(carboxymethoxy)quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?
4-[[4-(carboxymethoxy)quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid has a molecular weight of 516.51 g/mol, XLogP of 0.96, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(carboxymethoxy)quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid is sourced from PubChem (CID 22017501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).