diethyl 4-oxo-2,6-dipyridin-3-ylpiperidine-3,5-dicarboxylate

C21H23N3O5 — CID 648948

IUPACdiethyl 4-oxo-2,6-dipyridin-3-ylpiperidine-3,5-dicarboxylate
SMILESCCOC(=O)C1C(=O)C(C(=O)OCC)C(c2cccnc2)NC1c1cccnc1
InChIInChI=1S/C21H23N3O5/c1-3-28-20(26)15-17(13-7-5-9-22-11-13)24-18(14-8-6-10-23-12-14)16(19(15)25)21(27)29-4-2/h5-12,15-18,24H,3-4H2,1-2H3
InChIKeyUSISSUPZZPBSRF-UHFFFAOYSA-N
MW397.43 g/mol
LogP1.79
Rot. Bonds6

About diethyl 4-oxo-2,6-dipyridin-3-ylpiperidine-3,5-dicarboxylate

diethyl 4-oxo-2,6-dipyridin-3-ylpiperidine-3,5-dicarboxylate (PubChem CID 648948) has the molecular formula C21H23N3O5 and a molecular weight of 397.43 g/mol. Its IUPAC name is diethyl 4-oxo-2,6-dipyridin-3-ylpiperidine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-oxo-2,6-dipyridin-3-ylpiperidine-3,5-dicarboxylate
PubChem CID648948
Molecular FormulaC21H23N3O5
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC Namediethyl 4-oxo-2,6-dipyridin-3-ylpiperidine-3,5-dicarboxylate
SMILESCCOC(=O)C1C(=O)C(C(=O)OCC)C(c2cccnc2)NC1c1cccnc1
InChIInChI=1S/C21H23N3O5/c1-3-28-20(26)15-17(13-7-5-9-22-11-13)24-18(14-8-6-10-23-12-14)16(19(15)25)21(27)29-4-2/h5-12,15-18,24H,3-4H2,1-2H3
InChIKeyUSISSUPZZPBSRF-UHFFFAOYSA-N
XLogP1.79
TPSA107.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-benzyl-3-oxo-3-[(pyridin-3-ylmethyl)amino]propanoate
CID 22331237
Dimethyl 3,7-dimethyl-9-oxo-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate
CID 356604
(1R,2S,4R,5S)-dimethyl 3,7-dimethyl-9-oxo-2,4-di(pyridin-2-yl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate
CID 46906945
(S)-3-{[(R)-1-(3-Piperidin-4-yl-propionyl)-piperidine-3-carbonyl]-amino}-3-pyridin-3-yl-propionic acid methyl ester
CID 10574669
(S)-3-{[(R)-1-(3-Piperidin-4-yl-propionyl)-piperidine-3-carbonyl]-amino}-3-pyridin-3-yl-propionic acid 2-cyclohexyl-ethyl ester
CID 10839864
dimethyl (2S,6R)-1-benzyl-4-oxo-2,6-dipyridin-2-ylpiperidine-3,5-dicarboxylate
CID 24774445
dimethyl (2S,6R)-4-oxo-2,6-dipyridin-2-yl-1-(pyridin-2-ylmethyl)piperidine-3,5-dicarboxylate
CID 24773365
Ethyl 4-oxo-1-phenyl-2,6-dipyridin-3-ylpiperidine-3-carboxylate
CID 127040069
Methyl 4-oxo-1-prop-2-enyl-2,6-dipyridin-2-ylpiperidine-3-carboxylate
CID 162652118
Bis(3-pyridin-3-ylpropyl) 2,6-dimethyl-4-pentyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 10413840
dimethyl (2S,6R)-1-(2-hydroxyethyl)-4-oxo-2,6-dipyridin-2-ylpiperidine-3,5-dicarboxylate
CID 24773362
dimethyl (2R,6S)-1-[2-(2-hydroxyethoxy)ethyl]-4-oxo-2,6-dipyridin-2-ylpiperidine-3,5-dicarboxylate
CID 24773363

Frequently Asked Questions

What is the IUPAC name of diethyl 4-oxo-2,6-dipyridin-3-ylpiperidine-3,5-dicarboxylate?
The IUPAC name of diethyl 4-oxo-2,6-dipyridin-3-ylpiperidine-3,5-dicarboxylate (CID 648948) is diethyl 4-oxo-2,6-dipyridin-3-ylpiperidine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 4-oxo-2,6-dipyridin-3-ylpiperidine-3,5-dicarboxylate?
The canonical SMILES for diethyl 4-oxo-2,6-dipyridin-3-ylpiperidine-3,5-dicarboxylate is CCOC(=O)C1C(=O)C(C(=O)OCC)C(c2cccnc2)NC1c1cccnc1.
What is the InChIKey of diethyl 4-oxo-2,6-dipyridin-3-ylpiperidine-3,5-dicarboxylate?
The InChIKey is USISSUPZZPBSRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5/c1-3-28-20(26)15-17(13-7-5-9-22-11-13)24-18(14-8-6-10-23-12-14)16(19(15)25)21(27)29-4-2/h5-12,15-18,24H,3-4H2,1-2H3.
What are the key properties of diethyl 4-oxo-2,6-dipyridin-3-ylpiperidine-3,5-dicarboxylate?
diethyl 4-oxo-2,6-dipyridin-3-ylpiperidine-3,5-dicarboxylate has a molecular weight of 397.43 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-oxo-2,6-dipyridin-3-ylpiperidine-3,5-dicarboxylate is sourced from PubChem (CID 648948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).