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

C15H20N4O2 — CID 63344085

IUPACmethyl 2-[4-(2-cyanopropan-2-yl)piperazin-1-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1N1CCN(C(C)(C)C#N)CC1
InChIInChI=1S/C15H20N4O2/c1-15(2,11-16)19-9-7-18(8-10-19)13-12(14(20)21-3)5-4-6-17-13/h4-6H,7-10H2,1-3H3
InChIKeyREMOJALPHXIPAC-UHFFFAOYSA-N
MW288.35 g/mol
LogP1.29
Rot. Bonds3

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

methyl 2-[4-(2-cyanopropan-2-yl)piperazin-1-yl]pyridine-3-carboxylate (PubChem CID 63344085) has the molecular formula C15H20N4O2 and a molecular weight of 288.35 g/mol. Its IUPAC name is methyl 2-[4-(2-cyanopropan-2-yl)piperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-(2-cyanopropan-2-yl)piperazin-1-yl]pyridine-3-carboxylate
PubChem CID63344085
Molecular FormulaC15H20N4O2
Molecular Weight288.35 g/mol
Exact Mass288.16
IUPAC Namemethyl 2-[4-(2-cyanopropan-2-yl)piperazin-1-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1N1CCN(C(C)(C)C#N)CC1
InChIInChI=1S/C15H20N4O2/c1-15(2,11-16)19-9-7-18(8-10-19)13-12(14(20)21-3)5-4-6-17-13/h4-6H,7-10H2,1-3H3
InChIKeyREMOJALPHXIPAC-UHFFFAOYSA-N
XLogP1.29
TPSA69.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.29
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-(1-cyanoethyl)piperazin-1-yl]pyridine-3-carboxylate
CID 63340452
2-[4-(3-fluoro-2-pyridinyl)piperazin-1-yl]-2-methylpropanenitrile
CID 55201602
2-methyl-2-[4-(3-methylsulfonyl-2-pyridinyl)piperazin-1-yl]propanenitrile
CID 114598422
2-methyl-2-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]propanenitrile
CID 60677904
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-[4-[(3S)-3-phenylbutanoyl]piperazin-1-yl]pyridine-3-carboxylate
CID 97307047
1-(3-methoxycarbonyl-2-pyridinyl)-3-methylpiperidine-3-carboxylic acid
CID 63135852
methyl 2-(5-bromo-4,4-difluoroazepan-1-yl)pyridine-3-carboxylate
CID 175582365
methyl 2-[4-(cycloheptylmethyl)-3-hydroxypiperidin-1-yl]pyridine-3-carboxylate
CID 134413006
methyl 2-[2-(2-methoxy-2-oxoethyl)morpholin-4-yl]pyridine-3-carboxylate
CID 115538646

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(2-cyanopropan-2-yl)piperazin-1-yl]pyridine-3-carboxylate?
The IUPAC name of methyl 2-[4-(2-cyanopropan-2-yl)piperazin-1-yl]pyridine-3-carboxylate (CID 63344085) is methyl 2-[4-(2-cyanopropan-2-yl)piperazin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[4-(2-cyanopropan-2-yl)piperazin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for methyl 2-[4-(2-cyanopropan-2-yl)piperazin-1-yl]pyridine-3-carboxylate is COC(=O)c1cccnc1N1CCN(C(C)(C)C#N)CC1.
What is the InChIKey of methyl 2-[4-(2-cyanopropan-2-yl)piperazin-1-yl]pyridine-3-carboxylate?
The InChIKey is REMOJALPHXIPAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2/c1-15(2,11-16)19-9-7-18(8-10-19)13-12(14(20)21-3)5-4-6-17-13/h4-6H,7-10H2,1-3H3.
What are the key properties of methyl 2-[4-(2-cyanopropan-2-yl)piperazin-1-yl]pyridine-3-carboxylate?
methyl 2-[4-(2-cyanopropan-2-yl)piperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 288.35 g/mol, XLogP of 1.29, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(2-cyanopropan-2-yl)piperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 63344085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).