methyl 4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidine-1-carboxylate

C16H18N2O2 — CID 155552861

IUPACmethyl 4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(=CC#Cc2cccc(C)n2)CC1
InChIInChI=1S/C16H18N2O2/c1-13-5-3-7-15(17-13)8-4-6-14-9-11-18(12-10-14)16(19)20-2/h3,5-7H,9-12H2,1-2H3
InChIKeyQCFZBCARLHWRGF-UHFFFAOYSA-N
MW270.33 g/mol
LogP2.53
Rot. Bonds

About methyl 4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidine-1-carboxylate

methyl 4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidine-1-carboxylate (PubChem CID 155552861) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is methyl 4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidine-1-carboxylate
PubChem CID155552861
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Namemethyl 4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(=CC#Cc2cccc(C)n2)CC1
InChIInChI=1S/C16H18N2O2/c1-13-5-3-7-15(17-13)8-4-6-14-9-11-18(12-10-14)16(19)20-2/h3,5-7H,9-12H2,1-2H3
InChIKeyQCFZBCARLHWRGF-UHFFFAOYSA-N
XLogP2.53
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl 4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-(2-(6-methylpyridin-2-yl)ethynyl)cyclohex-2-enone O-methyl oxime
CID 11481862
N-butyl-N-methyl-4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidine-1-carboxamide
CID 25181801
Tert-butyl 4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidine-1-carboxylate
CID 25183669
Ethyl 4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidine-1-carboxylate
CID 25183819
1-[4-[3-(6-Methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]butan-1-one
CID 25183820
2-Methyl-6-[3-(1-phenylpiperidin-4-ylidene)prop-1-ynyl]pyridine
CID 25183826
(E)-3-[2-(6-methyl-2-pyridinyl)ethynyl]-N-(tritritiomethoxy)cyclohex-2-en-1-imine
CID 44422668
N-butyl-4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidine-1-carboxamide
CID 57574921
N-tert-butyl-N-methyl-4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidine-1-carboxamide
CID 57574945
N-ethyl-4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]-N-propan-2-ylpiperidine-1-carboxamide
CID 57574953
N-methyl-4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]-N-(1-phenylethyl)piperidine-1-carboxamide
CID 57575007
2-Methoxy-1-[4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]ethanone
CID 57575029

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidine-1-carboxylate?
The IUPAC name of methyl 4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidine-1-carboxylate (CID 155552861) is methyl 4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidine-1-carboxylate.
What is the SMILES notation for methyl 4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidine-1-carboxylate?
The canonical SMILES for methyl 4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidine-1-carboxylate is COC(=O)N1CCC(=CC#Cc2cccc(C)n2)CC1.
What is the InChIKey of methyl 4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidine-1-carboxylate?
The InChIKey is QCFZBCARLHWRGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-13-5-3-7-15(17-13)8-4-6-14-9-11-18(12-10-14)16(19)20-2/h3,5-7H,9-12H2,1-2H3.
What are the key properties of methyl 4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidine-1-carboxylate?
methyl 4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidine-1-carboxylate has a molecular weight of 270.33 g/mol, XLogP of 2.53, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidine-1-carboxylate is sourced from PubChem (CID 155552861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).