[6-(2-phenylethynyl)-3-pyridinyl]-piperidin-1-ylmethanone

C19H18N2O — CID 45272149

IUPAC[6-(2-phenylethynyl)-3-pyridinyl]-piperidin-1-ylmethanone
SMILESO=C(c1ccc(C#Cc2ccccc2)nc1)N1CCCCC1
InChIInChI=1S/C19H18N2O/c22-19(21-13-5-2-6-14-21)17-10-12-18(20-15-17)11-9-16-7-3-1-4-8-16/h1,3-4,7-8,10,12,15H,2,5-6,13-14H2
InChIKeyLFGXHTODSVXJEF-UHFFFAOYSA-N
MW290.37 g/mol
LogP3.11
Rot. Bonds1

About [6-(2-phenylethynyl)-3-pyridinyl]-piperidin-1-ylmethanone

[6-(2-phenylethynyl)-3-pyridinyl]-piperidin-1-ylmethanone (PubChem CID 45272149) has the molecular formula C19H18N2O and a molecular weight of 290.37 g/mol. Its IUPAC name is [6-(2-phenylethynyl)-3-pyridinyl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[6-(2-phenylethynyl)-3-pyridinyl]-piperidin-1-ylmethanone
PubChem CID45272149
Molecular FormulaC19H18N2O
Molecular Weight290.37 g/mol
Exact Mass290.14
IUPAC Name[6-(2-phenylethynyl)-3-pyridinyl]-piperidin-1-ylmethanone
SMILESO=C(c1ccc(C#Cc2ccccc2)nc1)N1CCCCC1
InChIInChI=1S/C19H18N2O/c22-19(21-13-5-2-6-14-21)17-10-12-18(20-15-17)11-9-16-7-3-1-4-8-16/h1,3-4,7-8,10,12,15H,2,5-6,13-14H2
InChIKeyLFGXHTODSVXJEF-UHFFFAOYSA-N
XLogP3.11
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-(2-phenylethynyl)-3-pyridinyl]-piperidin-1-ylmethanone?
The IUPAC name of [6-(2-phenylethynyl)-3-pyridinyl]-piperidin-1-ylmethanone (CID 45272149) is [6-(2-phenylethynyl)-3-pyridinyl]-piperidin-1-ylmethanone.
What is the SMILES notation for [6-(2-phenylethynyl)-3-pyridinyl]-piperidin-1-ylmethanone?
The canonical SMILES for [6-(2-phenylethynyl)-3-pyridinyl]-piperidin-1-ylmethanone is O=C(c1ccc(C#Cc2ccccc2)nc1)N1CCCCC1.
What is the InChIKey of [6-(2-phenylethynyl)-3-pyridinyl]-piperidin-1-ylmethanone?
The InChIKey is LFGXHTODSVXJEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O/c22-19(21-13-5-2-6-14-21)17-10-12-18(20-15-17)11-9-16-7-3-1-4-8-16/h1,3-4,7-8,10,12,15H,2,5-6,13-14H2.
What are the key properties of [6-(2-phenylethynyl)-3-pyridinyl]-piperidin-1-ylmethanone?
[6-(2-phenylethynyl)-3-pyridinyl]-piperidin-1-ylmethanone has a molecular weight of 290.37 g/mol, XLogP of 3.11, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2-phenylethynyl)-3-pyridinyl]-piperidin-1-ylmethanone is sourced from PubChem (CID 45272149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).