ethyl acetate;ethyl 3-oxo-3-(3-pyridin-4-ylimidazo[1,2-a]pyridin-2-yl)propanoate;ethyl 3-pyridin-4-ylimidazo[1,2-a]pyridine-2-carboxylate

C36H36N6O7 — CID 160558056

IUPACethyl acetate;ethyl 3-oxo-3-(3-pyridin-4-ylimidazo[1,2-a]pyridin-2-yl)propanoate;ethyl 3-pyridin-4-ylimidazo[1,2-a]pyridine-2-carboxylate
SMILESCCOC(=O)CC(=O)c1nc2ccccn2c1-c1ccncc1.CCOC(=O)c1nc2ccccn2c1-c1ccncc1.CCOC(C)=O
InChIInChI=1S/C17H15N3O3.C15H13N3O2.C4H8O2/c1-2-23-15(22)11-13(21)16-17(12-6-8-18-9-7-12)20-10-4-3-5-14(20)19-16;1-2-20-15(19)13-14(11-6-8-16-9-7-11)18-10-4-3-5-12(18)17-13;1-3-6-4(2)5/h3-10H,2,11H2,1H3;3-10H,2H2,1H3;3H2,1-2H3
InChIKeyQYYGCAZEHOPFSH-UHFFFAOYSA-N
MW664.72 g/mol
LogP5.67
Rot. Bonds9

About ethyl acetate;ethyl 3-oxo-3-(3-pyridin-4-ylimidazo[1,2-a]pyridin-2-yl)propanoate;ethyl 3-pyridin-4-ylimidazo[1,2-a]pyridine-2-carboxylate

ethyl acetate;ethyl 3-oxo-3-(3-pyridin-4-ylimidazo[1,2-a]pyridin-2-yl)propanoate;ethyl 3-pyridin-4-ylimidazo[1,2-a]pyridine-2-carboxylate (PubChem CID 160558056) has the molecular formula C36H36N6O7 and a molecular weight of 664.72 g/mol. Its IUPAC name is ethyl acetate;ethyl 3-oxo-3-(3-pyridin-4-ylimidazo[1,2-a]pyridin-2-yl)propanoate;ethyl 3-pyridin-4-ylimidazo[1,2-a]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl acetate;ethyl 3-oxo-3-(3-pyridin-4-ylimidazo[1,2-a]pyridin-2-yl)propanoate;ethyl 3-pyridin-4-ylimidazo[1,2-a]pyridine-2-carboxylate
PubChem CID160558056
Molecular FormulaC36H36N6O7
Molecular Weight664.72 g/mol
Exact Mass664.26
IUPAC Nameethyl acetate;ethyl 3-oxo-3-(3-pyridin-4-ylimidazo[1,2-a]pyridin-2-yl)propanoate;ethyl 3-pyridin-4-ylimidazo[1,2-a]pyridine-2-carboxylate
SMILESCCOC(=O)CC(=O)c1nc2ccccn2c1-c1ccncc1.CCOC(=O)c1nc2ccccn2c1-c1ccncc1.CCOC(C)=O
InChIInChI=1S/C17H15N3O3.C15H13N3O2.C4H8O2/c1-2-23-15(22)11-13(21)16-17(12-6-8-18-9-7-12)20-10-4-3-5-14(20)19-16;1-2-20-15(19)13-14(11-6-8-16-9-7-11)18-10-4-3-5-12(18)17-13;1-3-6-4(2)5/h3-10H,2,11H2,1H3;3-10H,2H2,1H3;3H2,1-2H3
InChIKeyQYYGCAZEHOPFSH-UHFFFAOYSA-N
XLogP5.67
TPSA156.35 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500664.72
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-phenylimidazo[1,2-a]pyridine-3-carboxylate
CID 1473601
Ethyl 6-methyl-2-phenylimidazo[1,2-a]pyridine-3-carboxylate
CID 1473602
Ethyl 7-methyl-2-phenylimidazo[1,2-a]pyridine-3-carboxylate
CID 1473603
Ethyl 8-methyl-2-phenylimidazo[1,2-a]pyridine-3-carboxylate
CID 1473604
Benzyl 7-methyl-2-phenyl-imidazo[1,2-a]pyridine-3-carboxylate
CID 57384113
Ethyl 2-(4-methylphenyl)imidazo[1,2-a]pyridine-3-carboxylate
CID 10802698
6-Methyl-2-p-tolyl-imidazo[1,2-a]pyridine-3-carboxylic acid ethyl ester
CID 10589884
Ethyl 8-benzyl-6-methyl-1,5-diaza-8-azoniatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene-4-carboxylate bromide
CID 164617012
Ethyl 3-phenylimidazo[1,2-A]pyridine-2-carboxylate
CID 10635459
US9981944, Example 26
CID 122478540
PSJ-2510-up
CID 139095417
Ethyl 2-(4-ethylphenyl)-6-methylimidazo[1,2-a]pyridine-3-carboxylate
CID 101956764

Frequently Asked Questions

What is the IUPAC name of ethyl acetate;ethyl 3-oxo-3-(3-pyridin-4-ylimidazo[1,2-a]pyridin-2-yl)propanoate;ethyl 3-pyridin-4-ylimidazo[1,2-a]pyridine-2-carboxylate?
The IUPAC name of ethyl acetate;ethyl 3-oxo-3-(3-pyridin-4-ylimidazo[1,2-a]pyridin-2-yl)propanoate;ethyl 3-pyridin-4-ylimidazo[1,2-a]pyridine-2-carboxylate (CID 160558056) is ethyl acetate;ethyl 3-oxo-3-(3-pyridin-4-ylimidazo[1,2-a]pyridin-2-yl)propanoate;ethyl 3-pyridin-4-ylimidazo[1,2-a]pyridine-2-carboxylate.
What is the SMILES notation for ethyl acetate;ethyl 3-oxo-3-(3-pyridin-4-ylimidazo[1,2-a]pyridin-2-yl)propanoate;ethyl 3-pyridin-4-ylimidazo[1,2-a]pyridine-2-carboxylate?
The canonical SMILES for ethyl acetate;ethyl 3-oxo-3-(3-pyridin-4-ylimidazo[1,2-a]pyridin-2-yl)propanoate;ethyl 3-pyridin-4-ylimidazo[1,2-a]pyridine-2-carboxylate is CCOC(=O)CC(=O)c1nc2ccccn2c1-c1ccncc1.CCOC(=O)c1nc2ccccn2c1-c1ccncc1.CCOC(C)=O.
What is the InChIKey of ethyl acetate;ethyl 3-oxo-3-(3-pyridin-4-ylimidazo[1,2-a]pyridin-2-yl)propanoate;ethyl 3-pyridin-4-ylimidazo[1,2-a]pyridine-2-carboxylate?
The InChIKey is QYYGCAZEHOPFSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3.C15H13N3O2.C4H8O2/c1-2-23-15(22)11-13(21)16-17(12-6-8-18-9-7-12)20-10-4-3-5-14(20)19-16;1-2-20-15(19)13-14(11-6-8-16-9-7-11)18-10-4-3-5-12(18)17-13;1-3-6-4(2)5/h3-10H,2,11H2,1H3;3-10H,2H2,1H3;3H2,1-2H3.
What are the key properties of ethyl acetate;ethyl 3-oxo-3-(3-pyridin-4-ylimidazo[1,2-a]pyridin-2-yl)propanoate;ethyl 3-pyridin-4-ylimidazo[1,2-a]pyridine-2-carboxylate?
ethyl acetate;ethyl 3-oxo-3-(3-pyridin-4-ylimidazo[1,2-a]pyridin-2-yl)propanoate;ethyl 3-pyridin-4-ylimidazo[1,2-a]pyridine-2-carboxylate has a molecular weight of 664.72 g/mol, XLogP of 5.67, 9 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl acetate;ethyl 3-oxo-3-(3-pyridin-4-ylimidazo[1,2-a]pyridin-2-yl)propanoate;ethyl 3-pyridin-4-ylimidazo[1,2-a]pyridine-2-carboxylate is sourced from PubChem (CID 160558056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).