methyl 2-[4-(1-cyanoethyl)piperazin-1-yl]pyridine-3-carboxylate

C14H18N4O2 — CID 63340452

IUPACmethyl 2-[4-(1-cyanoethyl)piperazin-1-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1N1CCN(C(C)C#N)CC1
InChIInChI=1S/C14H18N4O2/c1-11(10-15)17-6-8-18(9-7-17)13-12(14(19)20-2)4-3-5-16-13/h3-5,11H,6-9H2,1-2H3
InChIKeyPFSWDPHHZDHDIE-UHFFFAOYSA-N
MW274.32 g/mol
LogP0.90
Rot. Bonds3

About methyl 2-[4-(1-cyanoethyl)piperazin-1-yl]pyridine-3-carboxylate

methyl 2-[4-(1-cyanoethyl)piperazin-1-yl]pyridine-3-carboxylate (PubChem CID 63340452) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is methyl 2-[4-(1-cyanoethyl)piperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-(1-cyanoethyl)piperazin-1-yl]pyridine-3-carboxylate
PubChem CID63340452
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Namemethyl 2-[4-(1-cyanoethyl)piperazin-1-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1N1CCN(C(C)C#N)CC1
InChIInChI=1S/C14H18N4O2/c1-11(10-15)17-6-8-18(9-7-17)13-12(14(19)20-2)4-3-5-16-13/h3-5,11H,6-9H2,1-2H3
InChIKeyPFSWDPHHZDHDIE-UHFFFAOYSA-N
XLogP0.90
TPSA69.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-(4-methylpiperazin-1-yl)pyridine-3-carboxylate
CID 18536303
methyl 2-[4-(2-cyanopropan-2-yl)piperazin-1-yl]pyridine-3-carboxylate
CID 63344085
2-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]propanenitrile
CID 63343573
2-(4-propan-2-ylpiperazin-1-yl)pyridine-3-carboxylic acid
CID 43421741
methyl 2-[4-[(3S)-3-phenylbutanoyl]piperazin-1-yl]pyridine-3-carboxylate
CID 97307047
2-[4-(1-cyanopropyl)piperazin-1-yl]pyridine-3-carboxamide
CID 63343846
methyl 2-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyridine-3-carboxylate
CID 124672500
methyl 2-[[4-(3-cyano-2-pyridinyl)piperazin-1-yl]methyl]benzoate
CID 122157758
methyl 2-(5-bromo-4,4-difluoroazepan-1-yl)pyridine-3-carboxylate
CID 175582365
1-(3-methoxycarbonyl-2-pyridinyl)-3-methylpiperidine-3-carboxylic acid
CID 63135852
methyl 2-[4-(cycloheptylmethyl)-3-hydroxypiperidin-1-yl]pyridine-3-carboxylate
CID 134413006
propan-2-yl 2-[4-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]pyridine-3-carboxylate
CID 133470363

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(1-cyanoethyl)piperazin-1-yl]pyridine-3-carboxylate?
The IUPAC name of methyl 2-[4-(1-cyanoethyl)piperazin-1-yl]pyridine-3-carboxylate (CID 63340452) is methyl 2-[4-(1-cyanoethyl)piperazin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[4-(1-cyanoethyl)piperazin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for methyl 2-[4-(1-cyanoethyl)piperazin-1-yl]pyridine-3-carboxylate is COC(=O)c1cccnc1N1CCN(C(C)C#N)CC1.
What is the InChIKey of methyl 2-[4-(1-cyanoethyl)piperazin-1-yl]pyridine-3-carboxylate?
The InChIKey is PFSWDPHHZDHDIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-11(10-15)17-6-8-18(9-7-17)13-12(14(19)20-2)4-3-5-16-13/h3-5,11H,6-9H2,1-2H3.
What are the key properties of methyl 2-[4-(1-cyanoethyl)piperazin-1-yl]pyridine-3-carboxylate?
methyl 2-[4-(1-cyanoethyl)piperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 274.32 g/mol, XLogP of 0.90, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(1-cyanoethyl)piperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 63340452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).