[1-(4-nitroanilino)-1-oxopropan-2-yl] 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate

C23H18N4O6 — CID 46682163

IUPAC[1-(4-nitroanilino)-1-oxopropan-2-yl] 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
SMILESCc1noc2nc(-c3ccccc3)cc(C(=O)OC(C)C(=O)Nc3ccc([N+](=O)[O-])cc3)c12
InChIInChI=1S/C23H18N4O6/c1-13-20-18(12-19(25-22(20)33-26-13)15-6-4-3-5-7-15)23(29)32-14(2)21(28)24-16-8-10-17(11-9-16)27(30)31/h3-12,14H,1-2H3,(H,24,28)
InChIKeyNWICUJGAHQIUHD-UHFFFAOYSA-N
MW446.42 g/mol
LogP4.29
Rot. Bonds6

About [1-(4-nitroanilino)-1-oxopropan-2-yl] 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate

[1-(4-nitroanilino)-1-oxopropan-2-yl] 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate (PubChem CID 46682163) has the molecular formula C23H18N4O6 and a molecular weight of 446.42 g/mol. Its IUPAC name is [1-(4-nitroanilino)-1-oxopropan-2-yl] 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate.

Molecular Properties

Compound Name[1-(4-nitroanilino)-1-oxopropan-2-yl] 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
PubChem CID46682163
Molecular FormulaC23H18N4O6
Molecular Weight446.42 g/mol
Exact Mass446.12
IUPAC Name[1-(4-nitroanilino)-1-oxopropan-2-yl] 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
SMILESCc1noc2nc(-c3ccccc3)cc(C(=O)OC(C)C(=O)Nc3ccc([N+](=O)[O-])cc3)c12
InChIInChI=1S/C23H18N4O6/c1-13-20-18(12-19(25-22(20)33-26-13)15-6-4-3-5-7-15)23(29)32-14(2)21(28)24-16-8-10-17(11-9-16)27(30)31/h3-12,14H,1-2H3,(H,24,28)
InChIKeyNWICUJGAHQIUHD-UHFFFAOYSA-N
XLogP4.29
TPSA137.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.42
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [1-(4-nitroanilino)-1-oxopropan-2-yl] 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-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

[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 46682224
[1-(3-nitroanilino)-1-oxopropan-2-yl] 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 46509320
[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 42929963
[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 55508427
[1-(3-nitroanilino)-1-oxopropan-2-yl] 6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 46806597
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(methylamino)-5-nitrobenzoate
CID 7752059
3-methyl-N-[1-(methylamino)-1-oxopropan-2-yl]-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 47064573
[1-(4-ethylanilino)-1-oxopropan-2-yl] 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 46681267
[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 55484636
[1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate
CID 5161556
[(2R)-1-anilino-1-oxopropan-2-yl] 2-(4-methylphenyl)quinoline-4-carboxylate
CID 7825067
[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 55485152

Frequently Asked Questions

What is the IUPAC name of [1-(4-nitroanilino)-1-oxopropan-2-yl] 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?
The IUPAC name of [1-(4-nitroanilino)-1-oxopropan-2-yl] 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate (CID 46682163) is [1-(4-nitroanilino)-1-oxopropan-2-yl] 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate.
What is the SMILES notation for [1-(4-nitroanilino)-1-oxopropan-2-yl] 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?
The canonical SMILES for [1-(4-nitroanilino)-1-oxopropan-2-yl] 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate is Cc1noc2nc(-c3ccccc3)cc(C(=O)OC(C)C(=O)Nc3ccc([N+](=O)[O-])cc3)c12.
What is the InChIKey of [1-(4-nitroanilino)-1-oxopropan-2-yl] 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?
The InChIKey is NWICUJGAHQIUHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O6/c1-13-20-18(12-19(25-22(20)33-26-13)15-6-4-3-5-7-15)23(29)32-14(2)21(28)24-16-8-10-17(11-9-16)27(30)31/h3-12,14H,1-2H3,(H,24,28).
What are the key properties of [1-(4-nitroanilino)-1-oxopropan-2-yl] 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?
[1-(4-nitroanilino)-1-oxopropan-2-yl] 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate has a molecular weight of 446.42 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-nitroanilino)-1-oxopropan-2-yl] 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate is sourced from PubChem (CID 46682163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).