(3-benzoyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl pyridine-4-carboxylate

C24H19N3O5 — CID 3398706

IUPAC(3-benzoyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl pyridine-4-carboxylate
SMILESCCOc1ccc2nc(COC(=O)c3ccncc3)c(C(=O)c3ccccc3)[n+]([O-])c2c1
InChIInChI=1S/C24H19N3O5/c1-2-31-18-8-9-19-21(14-18)27(30)22(23(28)16-6-4-3-5-7-16)20(26-19)15-32-24(29)17-10-12-25-13-11-17/h3-14H,2,15H2,1H3
InChIKeyRSFVVOJEXGIIAQ-UHFFFAOYSA-N
MW429.43 g/mol
LogP3.25
Rot. Bonds7

About (3-benzoyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl pyridine-4-carboxylate

(3-benzoyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl pyridine-4-carboxylate (PubChem CID 3398706) has the molecular formula C24H19N3O5 and a molecular weight of 429.43 g/mol. Its IUPAC name is (3-benzoyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl pyridine-4-carboxylate.

Molecular Properties

Compound Name(3-benzoyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl pyridine-4-carboxylate
PubChem CID3398706
Molecular FormulaC24H19N3O5
Molecular Weight429.43 g/mol
Exact Mass429.13
IUPAC Name(3-benzoyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl pyridine-4-carboxylate
SMILESCCOc1ccc2nc(COC(=O)c3ccncc3)c(C(=O)c3ccccc3)[n+]([O-])c2c1
InChIInChI=1S/C24H19N3O5/c1-2-31-18-8-9-19-21(14-18)27(30)22(23(28)16-6-4-3-5-7-16)20(26-19)15-32-24(29)17-10-12-25-13-11-17/h3-14H,2,15H2,1H3
InChIKeyRSFVVOJEXGIIAQ-UHFFFAOYSA-N
XLogP3.25
TPSA105.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.43
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(3-Benzoyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl thiophene-2-carboxylate
CID 1869202
(3-Acetyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl 3-nitrobenzoate
CID 1423725
2-Benzoyl-3-((nicotinoyloxy)methyl)quinoxaline 1-oxide
CID 4035957
8-Methoxypyrido[3,4-b]phenazine-5,12-dione
CID 16066774
2-quinoxalinecarboxylic acid [2-[(4-methoxyphenyl)methyl]-3-[(E)-3-methoxyprop-1-enyl]-7-methyl-6,8-dioxo-7-isoquinolinyl] ester
CID 16745601
[2-(4-methoxyphenyl)-3-[(E)-3-methoxyprop-1-enyl]-7-methyl-6,8-dioxoisoquinolin-7-yl] quinoxaline-2-carboxylate
CID 16759701
Ethyl 8-methoxy-4-[5-(2-methoxyphenyl)pyrazin-2-yl]quinoline-3-carboxylate
CID 162646577
Ethyl 7-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]quinoline-2-carboxylate
CID 132022589
(3-Acetyl-6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl 3-nitrobenzoate
CID 1423991
Methyl 8-[2-fluoro-4-[[5-(4-fluorophenyl)-4-hydroxy-6-methylpyridine-3-carbonyl]amino]phenoxy]-1,5-naphthyridine-3-carboxylate
CID 156198005
(5-(p-Tolyl)isoxazol-3-yl)methyl quinoxaline-2-carboxylate
CID 45497890
(3-Acetyl-6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl 2-fluorobenzoate
CID 2043702

Frequently Asked Questions

What is the IUPAC name of (3-benzoyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl pyridine-4-carboxylate?
The IUPAC name of (3-benzoyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl pyridine-4-carboxylate (CID 3398706) is (3-benzoyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl pyridine-4-carboxylate.
What is the SMILES notation for (3-benzoyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl pyridine-4-carboxylate?
The canonical SMILES for (3-benzoyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl pyridine-4-carboxylate is CCOc1ccc2nc(COC(=O)c3ccncc3)c(C(=O)c3ccccc3)[n+]([O-])c2c1.
What is the InChIKey of (3-benzoyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl pyridine-4-carboxylate?
The InChIKey is RSFVVOJEXGIIAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O5/c1-2-31-18-8-9-19-21(14-18)27(30)22(23(28)16-6-4-3-5-7-16)20(26-19)15-32-24(29)17-10-12-25-13-11-17/h3-14H,2,15H2,1H3.
What are the key properties of (3-benzoyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl pyridine-4-carboxylate?
(3-benzoyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl pyridine-4-carboxylate has a molecular weight of 429.43 g/mol, XLogP of 3.25, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzoyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl pyridine-4-carboxylate is sourced from PubChem (CID 3398706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).