methyl 2-(4-methylpiperazin-1-yl)pyridine-3-carboxylate

C12H17N3O2 — CID 18536303

IUPACmethyl 2-(4-methylpiperazin-1-yl)pyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1N1CCN(C)CC1
InChIInChI=1S/C12H17N3O2/c1-14-6-8-15(9-7-14)11-10(12(16)17-2)4-3-5-13-11/h3-5H,6-9H2,1-2H3
InChIKeyQKJSFFQUECXQEQ-UHFFFAOYSA-N
MW235.29 g/mol
LogP0.62
Rot. Bonds2

About methyl 2-(4-methylpiperazin-1-yl)pyridine-3-carboxylate

methyl 2-(4-methylpiperazin-1-yl)pyridine-3-carboxylate (PubChem CID 18536303) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is methyl 2-(4-methylpiperazin-1-yl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-methylpiperazin-1-yl)pyridine-3-carboxylate
PubChem CID18536303
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Namemethyl 2-(4-methylpiperazin-1-yl)pyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1N1CCN(C)CC1
InChIInChI=1S/C12H17N3O2/c1-14-6-8-15(9-7-14)11-10(12(16)17-2)4-3-5-13-11/h3-5H,6-9H2,1-2H3
InChIKeyQKJSFFQUECXQEQ-UHFFFAOYSA-N
XLogP0.62
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]ethanone
CID 56692641
N,N-dimethyl-2-(4-methylpiperazin-1-yl)pyridine-3-carboxamide
CID 3040781
methyl 2-[4-(1-cyanoethyl)piperazin-1-yl]pyridine-3-carboxylate
CID 63340452
methyl 2-[4-(2-cyanopropan-2-yl)piperazin-1-yl]pyridine-3-carboxylate
CID 63344085
methyl 2-[(4-methylpiperazin-1-yl)amino]pyridine-3-carboxylate
CID 115280212
methyl 2-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyridine-3-carboxylate
CID 124672500
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
N-methyl-2-(4-methylpiperazin-1-yl)-N-phenylpyridine-3-carboxamide
CID 84576816
(3,5-dimethylpiperidin-1-yl)-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methanone
CID 84576814

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-methylpiperazin-1-yl)pyridine-3-carboxylate?
The IUPAC name of methyl 2-(4-methylpiperazin-1-yl)pyridine-3-carboxylate (CID 18536303) is methyl 2-(4-methylpiperazin-1-yl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-(4-methylpiperazin-1-yl)pyridine-3-carboxylate?
The canonical SMILES for methyl 2-(4-methylpiperazin-1-yl)pyridine-3-carboxylate is COC(=O)c1cccnc1N1CCN(C)CC1.
What is the InChIKey of methyl 2-(4-methylpiperazin-1-yl)pyridine-3-carboxylate?
The InChIKey is QKJSFFQUECXQEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-14-6-8-15(9-7-14)11-10(12(16)17-2)4-3-5-13-11/h3-5H,6-9H2,1-2H3.
What are the key properties of methyl 2-(4-methylpiperazin-1-yl)pyridine-3-carboxylate?
methyl 2-(4-methylpiperazin-1-yl)pyridine-3-carboxylate has a molecular weight of 235.29 g/mol, XLogP of 0.62, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-methylpiperazin-1-yl)pyridine-3-carboxylate is sourced from PubChem (CID 18536303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).