diethyl 2-pyridin-4-ylimidazo[1,2-a]pyridine-3,8-dicarboxylate;ethyl 2-bromo-3-oxo-3-pyridin-2-ylpropanoate;ethyl 3-oxo-3-pyridin-4-ylpropanoate

C38H38BrN5O10 — CID 159514206

IUPACdiethyl 2-pyridin-4-ylimidazo[1,2-a]pyridine-3,8-dicarboxylate;ethyl 2-bromo-3-oxo-3-pyridin-2-ylpropanoate;ethyl 3-oxo-3-pyridin-4-ylpropanoate
SMILESCCOC(=O)C(Br)C(=O)c1ccccn1.CCOC(=O)CC(=O)c1ccncc1.CCOC(=O)c1cccn2c(C(=O)OCC)c(-c3ccncc3)nc12
InChIInChI=1S/C18H17N3O4.C10H10BrNO3.C10H11NO3/c1-3-24-17(22)13-6-5-11-21-15(18(23)25-4-2)14(20-16(13)21)12-7-9-19-10-8-12;1-2-15-10(14)8(11)9(13)7-5-3-4-6-12-7;1-2-14-10(13)7-9(12)8-3-5-11-6-4-8/h5-11H,3-4H2,1-2H3;3-6,8H,2H2,1H3;3-6H,2,7H2,1H3
InChIKeyMAYXFBKIAJTONJ-UHFFFAOYSA-N
MW804.65 g/mol
LogP5.56
Rot. Bonds13

About diethyl 2-pyridin-4-ylimidazo[1,2-a]pyridine-3,8-dicarboxylate;ethyl 2-bromo-3-oxo-3-pyridin-2-ylpropanoate;ethyl 3-oxo-3-pyridin-4-ylpropanoate

diethyl 2-pyridin-4-ylimidazo[1,2-a]pyridine-3,8-dicarboxylate;ethyl 2-bromo-3-oxo-3-pyridin-2-ylpropanoate;ethyl 3-oxo-3-pyridin-4-ylpropanoate (PubChem CID 159514206) has the molecular formula C38H38BrN5O10 and a molecular weight of 804.65 g/mol. Its IUPAC name is diethyl 2-pyridin-4-ylimidazo[1,2-a]pyridine-3,8-dicarboxylate;ethyl 2-bromo-3-oxo-3-pyridin-2-ylpropanoate;ethyl 3-oxo-3-pyridin-4-ylpropanoate.

Molecular Properties

Compound Namediethyl 2-pyridin-4-ylimidazo[1,2-a]pyridine-3,8-dicarboxylate;ethyl 2-bromo-3-oxo-3-pyridin-2-ylpropanoate;ethyl 3-oxo-3-pyridin-4-ylpropanoate
PubChem CID159514206
Molecular FormulaC38H38BrN5O10
Molecular Weight804.65 g/mol
Exact Mass803.18
IUPAC Namediethyl 2-pyridin-4-ylimidazo[1,2-a]pyridine-3,8-dicarboxylate;ethyl 2-bromo-3-oxo-3-pyridin-2-ylpropanoate;ethyl 3-oxo-3-pyridin-4-ylpropanoate
SMILESCCOC(=O)C(Br)C(=O)c1ccccn1.CCOC(=O)CC(=O)c1ccncc1.CCOC(=O)c1cccn2c(C(=O)OCC)c(-c3ccncc3)nc12
InChIInChI=1S/C18H17N3O4.C10H10BrNO3.C10H11NO3/c1-3-24-17(22)13-6-5-11-21-15(18(23)25-4-2)14(20-16(13)21)12-7-9-19-10-8-12;1-2-15-10(14)8(11)9(13)7-5-3-4-6-12-7;1-2-14-10(13)7-9(12)8-3-5-11-6-4-8/h5-11H,3-4H2,1-2H3;3-6,8H,2H2,1H3;3-6H,2,7H2,1H3
InChIKeyMAYXFBKIAJTONJ-UHFFFAOYSA-N
XLogP5.56
TPSA195.31 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500804.65
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-phenylimidazo[1,2-c]pyrimidine-3-carboxylate
CID 137355302
ethyl 6,8-dimethyl-2-phenylimidazo[1,2-a]pyrazine-3-carboxylate
CID 137355753
ethyl 2-(4-hydroxyphenyl)imidazo[1,2-a]pyridine-3-carboxylate
CID 21280357
ethyl pyridine-2-carboxylate
CID 17307
2,2,2-trifluoroethyl 8-methyl-2-phenylimidazo[1,2-a]pyridine-3-carboxylate
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ethyl 2-phenylpyridine-3-carboxylate
CID 10846916
ethyl 4-[(2-pyridin-4-ylimidazo[1,2-a]pyridin-3-yl)carbamoylamino]benzoate
CID 50847843
ethyl 6-phenylimidazo[2,1-b][1,3]thiazole-5-carboxylate
CID 10802132
2,2-diethoxy-1-pyridin-2-ylethanone
CID 13057565
ethyl 3-pyridin-2-ylindolizine-1-carboxylate
CID 154722576
CID 6332799
CID 6332799
ethyl 3-iodoimidazo[1,2-a]pyridine-8-carboxylate
CID 59588379

Frequently Asked Questions

What is the IUPAC name of diethyl 2-pyridin-4-ylimidazo[1,2-a]pyridine-3,8-dicarboxylate;ethyl 2-bromo-3-oxo-3-pyridin-2-ylpropanoate;ethyl 3-oxo-3-pyridin-4-ylpropanoate?
The IUPAC name of diethyl 2-pyridin-4-ylimidazo[1,2-a]pyridine-3,8-dicarboxylate;ethyl 2-bromo-3-oxo-3-pyridin-2-ylpropanoate;ethyl 3-oxo-3-pyridin-4-ylpropanoate (CID 159514206) is diethyl 2-pyridin-4-ylimidazo[1,2-a]pyridine-3,8-dicarboxylate;ethyl 2-bromo-3-oxo-3-pyridin-2-ylpropanoate;ethyl 3-oxo-3-pyridin-4-ylpropanoate.
What is the SMILES notation for diethyl 2-pyridin-4-ylimidazo[1,2-a]pyridine-3,8-dicarboxylate;ethyl 2-bromo-3-oxo-3-pyridin-2-ylpropanoate;ethyl 3-oxo-3-pyridin-4-ylpropanoate?
The canonical SMILES for diethyl 2-pyridin-4-ylimidazo[1,2-a]pyridine-3,8-dicarboxylate;ethyl 2-bromo-3-oxo-3-pyridin-2-ylpropanoate;ethyl 3-oxo-3-pyridin-4-ylpropanoate is CCOC(=O)C(Br)C(=O)c1ccccn1.CCOC(=O)CC(=O)c1ccncc1.CCOC(=O)c1cccn2c(C(=O)OCC)c(-c3ccncc3)nc12.
What is the InChIKey of diethyl 2-pyridin-4-ylimidazo[1,2-a]pyridine-3,8-dicarboxylate;ethyl 2-bromo-3-oxo-3-pyridin-2-ylpropanoate;ethyl 3-oxo-3-pyridin-4-ylpropanoate?
The InChIKey is MAYXFBKIAJTONJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4.C10H10BrNO3.C10H11NO3/c1-3-24-17(22)13-6-5-11-21-15(18(23)25-4-2)14(20-16(13)21)12-7-9-19-10-8-12;1-2-15-10(14)8(11)9(13)7-5-3-4-6-12-7;1-2-14-10(13)7-9(12)8-3-5-11-6-4-8/h5-11H,3-4H2,1-2H3;3-6,8H,2H2,1H3;3-6H,2,7H2,1H3.
What are the key properties of diethyl 2-pyridin-4-ylimidazo[1,2-a]pyridine-3,8-dicarboxylate;ethyl 2-bromo-3-oxo-3-pyridin-2-ylpropanoate;ethyl 3-oxo-3-pyridin-4-ylpropanoate?
diethyl 2-pyridin-4-ylimidazo[1,2-a]pyridine-3,8-dicarboxylate;ethyl 2-bromo-3-oxo-3-pyridin-2-ylpropanoate;ethyl 3-oxo-3-pyridin-4-ylpropanoate has a molecular weight of 804.65 g/mol, XLogP of 5.56, 13 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-pyridin-4-ylimidazo[1,2-a]pyridine-3,8-dicarboxylate;ethyl 2-bromo-3-oxo-3-pyridin-2-ylpropanoate;ethyl 3-oxo-3-pyridin-4-ylpropanoate is sourced from PubChem (CID 159514206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).