methyl 5-cyano-1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-oxopyridine-3-carboxylate

C18H14N4O4 — CID 55537712

IUPACmethyl 5-cyano-1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-oxopyridine-3-carboxylate
SMILESCOC(=O)c1cc(C#N)c(=O)n(Cc2nc(-c3ccccc3C)no2)c1
InChIInChI=1S/C18H14N4O4/c1-11-5-3-4-6-14(11)16-20-15(26-21-16)10-22-9-13(18(24)25-2)7-12(8-19)17(22)23/h3-7,9H,10H2,1-2H3
InChIKeyMAUKKQQPNXRNNL-UHFFFAOYSA-N
MW350.33 g/mol
LogP1.91
Rot. Bonds4

About methyl 5-cyano-1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-oxopyridine-3-carboxylate

methyl 5-cyano-1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-oxopyridine-3-carboxylate (PubChem CID 55537712) has the molecular formula C18H14N4O4 and a molecular weight of 350.33 g/mol. Its IUPAC name is methyl 5-cyano-1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-oxopyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-cyano-1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-oxopyridine-3-carboxylate
PubChem CID55537712
Molecular FormulaC18H14N4O4
Molecular Weight350.33 g/mol
Exact Mass350.10
IUPAC Namemethyl 5-cyano-1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-oxopyridine-3-carboxylate
SMILESCOC(=O)c1cc(C#N)c(=O)n(Cc2nc(-c3ccccc3C)no2)c1
InChIInChI=1S/C18H14N4O4/c1-11-5-3-4-6-14(11)16-20-15(26-21-16)10-22-9-13(18(24)25-2)7-12(8-19)17(22)23/h3-7,9H,10H2,1-2H3
InChIKeyMAUKKQQPNXRNNL-UHFFFAOYSA-N
XLogP1.91
TPSA111.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.33
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 5-cyano-1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-oxopyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-cyano-1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-oxopyridine-3-carboxylate?
The IUPAC name of methyl 5-cyano-1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-oxopyridine-3-carboxylate (CID 55537712) is methyl 5-cyano-1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-oxopyridine-3-carboxylate.
What is the SMILES notation for methyl 5-cyano-1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-oxopyridine-3-carboxylate?
The canonical SMILES for methyl 5-cyano-1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-oxopyridine-3-carboxylate is COC(=O)c1cc(C#N)c(=O)n(Cc2nc(-c3ccccc3C)no2)c1.
What is the InChIKey of methyl 5-cyano-1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-oxopyridine-3-carboxylate?
The InChIKey is MAUKKQQPNXRNNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O4/c1-11-5-3-4-6-14(11)16-20-15(26-21-16)10-22-9-13(18(24)25-2)7-12(8-19)17(22)23/h3-7,9H,10H2,1-2H3.
What are the key properties of methyl 5-cyano-1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-oxopyridine-3-carboxylate?
methyl 5-cyano-1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-oxopyridine-3-carboxylate has a molecular weight of 350.33 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-cyano-1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-oxopyridine-3-carboxylate is sourced from PubChem (CID 55537712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).