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

C22H15N3O4 — CID 4035957

IUPAC(3-benzoyl-4-oxidoquinoxalin-4-ium-2-yl)methyl pyridine-3-carboxylate
SMILESO=C(OCc1nc2ccccc2[n+]([O-])c1C(=O)c1ccccc1)c1cccnc1
InChIInChI=1S/C22H15N3O4/c26-21(15-7-2-1-3-8-15)20-18(14-29-22(27)16-9-6-12-23-13-16)24-17-10-4-5-11-19(17)25(20)28/h1-13H,14H2
InChIKeyONOYTMRGXVZKDX-UHFFFAOYSA-N
MW385.38 g/mol
LogP2.85
Rot. Bonds5

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

(3-benzoyl-4-oxidoquinoxalin-4-ium-2-yl)methyl pyridine-3-carboxylate (PubChem CID 4035957) has the molecular formula C22H15N3O4 and a molecular weight of 385.38 g/mol. Its IUPAC name is (3-benzoyl-4-oxidoquinoxalin-4-ium-2-yl)methyl pyridine-3-carboxylate.

Molecular Properties

Compound Name(3-benzoyl-4-oxidoquinoxalin-4-ium-2-yl)methyl pyridine-3-carboxylate
PubChem CID4035957
Molecular FormulaC22H15N3O4
Molecular Weight385.38 g/mol
Exact Mass385.11
IUPAC Name(3-benzoyl-4-oxidoquinoxalin-4-ium-2-yl)methyl pyridine-3-carboxylate
SMILESO=C(OCc1nc2ccccc2[n+]([O-])c1C(=O)c1ccccc1)c1cccnc1
InChIInChI=1S/C22H15N3O4/c26-21(15-7-2-1-3-8-15)20-18(14-29-22(27)16-9-6-12-23-13-16)24-17-10-4-5-11-19(17)25(20)28/h1-13H,14H2
InChIKeyONOYTMRGXVZKDX-UHFFFAOYSA-N
XLogP2.85
TPSA96.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.38
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (3-benzoyl-4-oxidoquinoxalin-4-ium-2-yl)methyl pyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-Acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-methylbenzoate
CID 3825655
(3-Acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-fluorobenzoate
CID 1863796
2-Acetyl-3-((isonicotinoyloxy)methyl)quinoxaline 1-oxide
CID 665152
3-Pyridinecarboxylic acid (3-acetyl-4-oxido-2-quinoxalin-4-iumyl)methyl ester
CID 665392
2-Benzoyl-7-ethoxy-3-((isonicotinoyloxy)methyl)quinoxaline 1-oxide
CID 3398706
(3-Acetyl-4-oxidoquinoxalin-2-yl)methyl 3-methylbenzoate
CID 4567360
2-quinoxalinecarboxylic acid [3-[(E)-3-methoxyprop-1-enyl]-7-methyl-6,8-dioxo-2-(phenylmethyl)-7-isoquinolinyl] ester
CID 16745599
Ethyl 5,12-dioxopyrido[3,4-b]phenazine-8-carboxylate
CID 44422253
(3-Acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-chlorobenzoate
CID 3690200
2-Acetyl-3-((benzoyloxy)methyl)quinoxaline 1-oxide
CID 5040788
(4-Nitrophenyl)methyl quinoxaline-2-carboxylate
CID 477986
(2-Nitrophenyl)methyl quinoxaline-2-carboxylate
CID 477987

Frequently Asked Questions

What is the IUPAC name of (3-benzoyl-4-oxidoquinoxalin-4-ium-2-yl)methyl pyridine-3-carboxylate?
The IUPAC name of (3-benzoyl-4-oxidoquinoxalin-4-ium-2-yl)methyl pyridine-3-carboxylate (CID 4035957) is (3-benzoyl-4-oxidoquinoxalin-4-ium-2-yl)methyl pyridine-3-carboxylate.
What is the SMILES notation for (3-benzoyl-4-oxidoquinoxalin-4-ium-2-yl)methyl pyridine-3-carboxylate?
The canonical SMILES for (3-benzoyl-4-oxidoquinoxalin-4-ium-2-yl)methyl pyridine-3-carboxylate is O=C(OCc1nc2ccccc2[n+]([O-])c1C(=O)c1ccccc1)c1cccnc1.
What is the InChIKey of (3-benzoyl-4-oxidoquinoxalin-4-ium-2-yl)methyl pyridine-3-carboxylate?
The InChIKey is ONOYTMRGXVZKDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N3O4/c26-21(15-7-2-1-3-8-15)20-18(14-29-22(27)16-9-6-12-23-13-16)24-17-10-4-5-11-19(17)25(20)28/h1-13H,14H2.
What are the key properties of (3-benzoyl-4-oxidoquinoxalin-4-ium-2-yl)methyl pyridine-3-carboxylate?
(3-benzoyl-4-oxidoquinoxalin-4-ium-2-yl)methyl pyridine-3-carboxylate has a molecular weight of 385.38 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzoyl-4-oxidoquinoxalin-4-ium-2-yl)methyl pyridine-3-carboxylate is sourced from PubChem (CID 4035957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).