dimethyl 4-oxo-1-(pyridin-3-ylmethyl)pyridine-3,5-dicarboxylate

C15H14N2O5 — CID 5305073

IUPACdimethyl 4-oxo-1-(pyridin-3-ylmethyl)pyridine-3,5-dicarboxylate
SMILESCOC(=O)c1cn(Cc2cccnc2)cc(C(=O)OC)c1=O
InChIInChI=1S/C15H14N2O5/c1-21-14(19)11-8-17(7-10-4-3-5-16-6-10)9-12(13(11)18)15(20)22-2/h3-6,8-9H,7H2,1-2H3
InChIKeySCYQITDFHCSBIF-UHFFFAOYSA-N
MW302.29 g/mol
LogP0.86
Rot. Bonds4

About dimethyl 4-oxo-1-(pyridin-3-ylmethyl)pyridine-3,5-dicarboxylate

dimethyl 4-oxo-1-(pyridin-3-ylmethyl)pyridine-3,5-dicarboxylate (PubChem CID 5305073) has the molecular formula C15H14N2O5 and a molecular weight of 302.29 g/mol. Its IUPAC name is dimethyl 4-oxo-1-(pyridin-3-ylmethyl)pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-oxo-1-(pyridin-3-ylmethyl)pyridine-3,5-dicarboxylate
PubChem CID5305073
Molecular FormulaC15H14N2O5
Molecular Weight302.29 g/mol
Exact Mass302.09
IUPAC Namedimethyl 4-oxo-1-(pyridin-3-ylmethyl)pyridine-3,5-dicarboxylate
SMILESCOC(=O)c1cn(Cc2cccnc2)cc(C(=O)OC)c1=O
InChIInChI=1S/C15H14N2O5/c1-21-14(19)11-8-17(7-10-4-3-5-16-6-10)9-12(13(11)18)15(20)22-2/h3-6,8-9H,7H2,1-2H3
InChIKeySCYQITDFHCSBIF-UHFFFAOYSA-N
XLogP0.86
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.29
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of dimethyl 4-oxo-1-(pyridin-3-ylmethyl)pyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 4-oxo-1-(pyridin-3-ylmethyl)pyridine-3,5-dicarboxylate (CID 5305073) is dimethyl 4-oxo-1-(pyridin-3-ylmethyl)pyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 4-oxo-1-(pyridin-3-ylmethyl)pyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 4-oxo-1-(pyridin-3-ylmethyl)pyridine-3,5-dicarboxylate is COC(=O)c1cn(Cc2cccnc2)cc(C(=O)OC)c1=O.
What is the InChIKey of dimethyl 4-oxo-1-(pyridin-3-ylmethyl)pyridine-3,5-dicarboxylate?
The InChIKey is SCYQITDFHCSBIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O5/c1-21-14(19)11-8-17(7-10-4-3-5-16-6-10)9-12(13(11)18)15(20)22-2/h3-6,8-9H,7H2,1-2H3.
What are the key properties of dimethyl 4-oxo-1-(pyridin-3-ylmethyl)pyridine-3,5-dicarboxylate?
dimethyl 4-oxo-1-(pyridin-3-ylmethyl)pyridine-3,5-dicarboxylate has a molecular weight of 302.29 g/mol, XLogP of 0.86, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-oxo-1-(pyridin-3-ylmethyl)pyridine-3,5-dicarboxylate is sourced from PubChem (CID 5305073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).