methyl 5-cyano-2-methyl-6-(4-methylpiperazin-4-ium-1-yl)pyridin-1-ium-3-carboxylate

C14H20N4O2+2 — CID 7035292

IUPACmethyl 5-cyano-2-methyl-6-(4-methylpiperazin-4-ium-1-yl)pyridin-1-ium-3-carboxylate
SMILESCOC(=O)c1cc(C#N)c(N2CC[NH+](C)CC2)[nH+]c1C
InChIInChI=1S/C14H18N4O2/c1-10-12(14(19)20-3)8-11(9-15)13(16-10)18-6-4-17(2)5-7-18/h8H,4-7H2,1-3H3/p+2
InChIKeyJTOVNYSEYGCFRK-UHFFFAOYSA-P
MW276.34 g/mol
LogP-1.20
Rot. Bonds2

About methyl 5-cyano-2-methyl-6-(4-methylpiperazin-4-ium-1-yl)pyridin-1-ium-3-carboxylate

methyl 5-cyano-2-methyl-6-(4-methylpiperazin-4-ium-1-yl)pyridin-1-ium-3-carboxylate (PubChem CID 7035292) has the molecular formula C14H20N4O2+2 and a molecular weight of 276.34 g/mol. Its IUPAC name is methyl 5-cyano-2-methyl-6-(4-methylpiperazin-4-ium-1-yl)pyridin-1-ium-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-cyano-2-methyl-6-(4-methylpiperazin-4-ium-1-yl)pyridin-1-ium-3-carboxylate
PubChem CID7035292
Molecular FormulaC14H20N4O2+2
Molecular Weight276.34 g/mol
Exact Mass276.16
IUPAC Namemethyl 5-cyano-2-methyl-6-(4-methylpiperazin-4-ium-1-yl)pyridin-1-ium-3-carboxylate
SMILESCOC(=O)c1cc(C#N)c(N2CC[NH+](C)CC2)[nH+]c1C
InChIInChI=1S/C14H18N4O2/c1-10-12(14(19)20-3)8-11(9-15)13(16-10)18-6-4-17(2)5-7-18/h8H,4-7H2,1-3H3/p+2
InChIKeyJTOVNYSEYGCFRK-UHFFFAOYSA-P
XLogP-1.20
TPSA71.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 5-1.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 5-cyano-2-methyl-6-(4-methylpiperazin-4-ium-1-yl)pyridin-1-ium-3-carboxylate with MolForge

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Related Compounds

methyl 5-cyano-6-(dimethylamino)-2-methylpyridin-1-ium-3-carboxylate
CID 6986486
5-acetyl-6-methyl-2-(4-phenylpiperazin-1-yl)pyridin-1-ium-3-carbonitrile
CID 7035290
6-methyl-2-(4-methylpiperazin-4-ium-1-yl)quinolin-1-ium-3-carbonitrile
CID 7107659
5-bromo-4,6-dimethyl-2-(4-methylpiperazin-4-ium-1-yl)pyridin-1-ium-3-carbonitrile
CID 6986785
methyl 5-cyano-4-hydroxy-2-methylbenzoate
CID 130779459
methyl 3-cyano-2-iodo-5-methylbenzoate
CID 131212805
methyl 3,5-dicyano-2-methyl-4-propan-2-ylbenzoate
CID 175395313
methyl 5-cyano-4-(difluoromethyl)-2-methylbenzoate
CID 134649599
dimethyl 2-cyanobenzene-1,4-dicarboxylate
CID 604834
methyl 5-cyano-2-(difluoromethyl)-4-methylbenzoate
CID 134646953
methyl 4-bromo-5-cyano-2-hydroxybenzoate
CID 121227807
methyl 5-cyano-2-hydroxy-4-sulfanylbenzoate
CID 130822693

Frequently Asked Questions

What is the IUPAC name of methyl 5-cyano-2-methyl-6-(4-methylpiperazin-4-ium-1-yl)pyridin-1-ium-3-carboxylate?
The IUPAC name of methyl 5-cyano-2-methyl-6-(4-methylpiperazin-4-ium-1-yl)pyridin-1-ium-3-carboxylate (CID 7035292) is methyl 5-cyano-2-methyl-6-(4-methylpiperazin-4-ium-1-yl)pyridin-1-ium-3-carboxylate.
What is the SMILES notation for methyl 5-cyano-2-methyl-6-(4-methylpiperazin-4-ium-1-yl)pyridin-1-ium-3-carboxylate?
The canonical SMILES for methyl 5-cyano-2-methyl-6-(4-methylpiperazin-4-ium-1-yl)pyridin-1-ium-3-carboxylate is COC(=O)c1cc(C#N)c(N2CC[NH+](C)CC2)[nH+]c1C.
What is the InChIKey of methyl 5-cyano-2-methyl-6-(4-methylpiperazin-4-ium-1-yl)pyridin-1-ium-3-carboxylate?
The InChIKey is JTOVNYSEYGCFRK-UHFFFAOYSA-P. The full InChI is InChI=1S/C14H18N4O2/c1-10-12(14(19)20-3)8-11(9-15)13(16-10)18-6-4-17(2)5-7-18/h8H,4-7H2,1-3H3/p+2.
What are the key properties of methyl 5-cyano-2-methyl-6-(4-methylpiperazin-4-ium-1-yl)pyridin-1-ium-3-carboxylate?
methyl 5-cyano-2-methyl-6-(4-methylpiperazin-4-ium-1-yl)pyridin-1-ium-3-carboxylate has a molecular weight of 276.34 g/mol, XLogP of -1.20, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-cyano-2-methyl-6-(4-methylpiperazin-4-ium-1-yl)pyridin-1-ium-3-carboxylate is sourced from PubChem (CID 7035292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).