2-[[4-(pyrrolo[1,2-a]quinoxalin-4-ylmethoxy)benzoyl]amino]pentanedioic acid

C24H21N3O6 — CID 509486

IUPAC2-[[4-(pyrrolo[1,2-a]quinoxalin-4-ylmethoxy)benzoyl]amino]pentanedioic acid
SMILESO=C(O)CCC(NC(=O)c1ccc(OCc2nc3ccccc3n3cccc23)cc1)C(=O)O
InChIInChI=1S/C24H21N3O6/c28-22(29)12-11-18(24(31)32)26-23(30)15-7-9-16(10-8-15)33-14-19-21-6-3-13-27(21)20-5-2-1-4-17(20)25-19/h1-10,13,18H,11-12,14H2,(H,26,30)(H,28,29)(H,31,32)
InChIKeyUMKPSUQUAAKVFR-UHFFFAOYSA-N
MW447.45 g/mol
LogP3.11
Rot. Bonds9

About 2-[[4-(pyrrolo[1,2-a]quinoxalin-4-ylmethoxy)benzoyl]amino]pentanedioic acid

2-[[4-(pyrrolo[1,2-a]quinoxalin-4-ylmethoxy)benzoyl]amino]pentanedioic acid (PubChem CID 509486) has the molecular formula C24H21N3O6 and a molecular weight of 447.45 g/mol. Its IUPAC name is 2-[[4-(pyrrolo[1,2-a]quinoxalin-4-ylmethoxy)benzoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[4-(pyrrolo[1,2-a]quinoxalin-4-ylmethoxy)benzoyl]amino]pentanedioic acid
PubChem CID509486
Molecular FormulaC24H21N3O6
Molecular Weight447.45 g/mol
Exact Mass447.14
IUPAC Name2-[[4-(pyrrolo[1,2-a]quinoxalin-4-ylmethoxy)benzoyl]amino]pentanedioic acid
SMILESO=C(O)CCC(NC(=O)c1ccc(OCc2nc3ccccc3n3cccc23)cc1)C(=O)O
InChIInChI=1S/C24H21N3O6/c28-22(29)12-11-18(24(31)32)26-23(30)15-7-9-16(10-8-15)33-14-19-21-6-3-13-27(21)20-5-2-1-4-17(20)25-19/h1-10,13,18H,11-12,14H2,(H,26,30)(H,28,29)(H,31,32)
InChIKeyUMKPSUQUAAKVFR-UHFFFAOYSA-N
XLogP3.11
TPSA130.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.45
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-{4-Oxo-4H,5H-pyrrolo[1,2-A]quinoxalin-5-YL}-N-{[4-(propan-2-yloxy)phenyl]methyl}butanamide
CID 16018214
4-methoxy-N-[(1Z)-1-(1-methyl-1H-indol-3-yl)-3-(morpholin-4-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 1970321
N-[(4-Ethoxyphenyl)methyl]-2-{4-oxo-4H,5H-pyrrolo[1,2-A]quinoxalin-5-YL}acetamide
CID 16018054
N-[(4-Ethoxyphenyl)methyl]-4-{7-fluoro-4-oxo-4H,5H-pyrrolo[1,2-A]quinoxalin-5-YL}butanamide
CID 16018082
N-[(4-Ethoxyphenyl)methyl]-2-{7-fluoro-4-oxo-4H,5H-pyrrolo[1,2-A]quinoxalin-5-YL}acetamide
CID 16018278
N-[(1Z)-1-(1-Ethyl-1H-indol-3-YL)-3-(morpholin-4-YL)-3-oxoprop-1-EN-2-YL]-4-methoxybenzamide
CID 24791572
N-[2-(4-Ethoxyphenyl)ethyl]-4-{4-oxo-4H,5H-pyrrolo[1,2-A]quinoxalin-5-YL}butanamide
CID 16018188
4-methoxy-N-[(1Z)-1-(1-methyl-1H-indol-3-yl)-3-{[3-(morpholin-4-yl)propyl]amino}-3-oxoprop-1-en-2-yl]benzamide
CID 17573742
(S)-4-oxo-3-(6-(4-(quinoxalin-2-yloxy)benzamido)hexanamido)butanoic acid
CID 44407139
(4S)-4-[[4-(5,7-diamino-3-phenylquinoxalin-2-yl)oxybenzoyl]amino]-5-ethoxy-5-oxopentanoic acid
CID 44583180
Diethyl 2-[[4-(pyrrolo[1,2-a]quinoxalin-4-ylmethoxy)benzoyl]amino]pentanedioate
CID 399539
Ethyl 4-[[7-(trifluoromethyl)pyrrolo[1,2-a]quinoxalin-4-yl]methoxy]benzoate
CID 509480

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(pyrrolo[1,2-a]quinoxalin-4-ylmethoxy)benzoyl]amino]pentanedioic acid?
The IUPAC name of 2-[[4-(pyrrolo[1,2-a]quinoxalin-4-ylmethoxy)benzoyl]amino]pentanedioic acid (CID 509486) is 2-[[4-(pyrrolo[1,2-a]quinoxalin-4-ylmethoxy)benzoyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[4-(pyrrolo[1,2-a]quinoxalin-4-ylmethoxy)benzoyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[4-(pyrrolo[1,2-a]quinoxalin-4-ylmethoxy)benzoyl]amino]pentanedioic acid is O=C(O)CCC(NC(=O)c1ccc(OCc2nc3ccccc3n3cccc23)cc1)C(=O)O.
What is the InChIKey of 2-[[4-(pyrrolo[1,2-a]quinoxalin-4-ylmethoxy)benzoyl]amino]pentanedioic acid?
The InChIKey is UMKPSUQUAAKVFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O6/c28-22(29)12-11-18(24(31)32)26-23(30)15-7-9-16(10-8-15)33-14-19-21-6-3-13-27(21)20-5-2-1-4-17(20)25-19/h1-10,13,18H,11-12,14H2,(H,26,30)(H,28,29)(H,31,32).
What are the key properties of 2-[[4-(pyrrolo[1,2-a]quinoxalin-4-ylmethoxy)benzoyl]amino]pentanedioic acid?
2-[[4-(pyrrolo[1,2-a]quinoxalin-4-ylmethoxy)benzoyl]amino]pentanedioic acid has a molecular weight of 447.45 g/mol, XLogP of 3.11, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(pyrrolo[1,2-a]quinoxalin-4-ylmethoxy)benzoyl]amino]pentanedioic acid is sourced from PubChem (CID 509486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).