(4-methylpiperidin-1-yl)-[6-(2-phenylethynyl)-3-pyridinyl]methanone

C20H20N2O — CID 45271260

IUPAC(4-methylpiperidin-1-yl)-[6-(2-phenylethynyl)-3-pyridinyl]methanone
SMILESCC1CCN(C(=O)c2ccc(C#Cc3ccccc3)nc2)CC1
InChIInChI=1S/C20H20N2O/c1-16-11-13-22(14-12-16)20(23)18-8-10-19(21-15-18)9-7-17-5-3-2-4-6-17/h2-6,8,10,15-16H,11-14H2,1H3
InChIKeyVJMBJKQEFWIYDX-UHFFFAOYSA-N
MW304.39 g/mol
LogP3.35
Rot. Bonds1

About (4-methylpiperidin-1-yl)-[6-(2-phenylethynyl)-3-pyridinyl]methanone

(4-methylpiperidin-1-yl)-[6-(2-phenylethynyl)-3-pyridinyl]methanone (PubChem CID 45271260) has the molecular formula C20H20N2O and a molecular weight of 304.39 g/mol. Its IUPAC name is (4-methylpiperidin-1-yl)-[6-(2-phenylethynyl)-3-pyridinyl]methanone.

Molecular Properties

Compound Name(4-methylpiperidin-1-yl)-[6-(2-phenylethynyl)-3-pyridinyl]methanone
PubChem CID45271260
Molecular FormulaC20H20N2O
Molecular Weight304.39 g/mol
Exact Mass304.16
IUPAC Name(4-methylpiperidin-1-yl)-[6-(2-phenylethynyl)-3-pyridinyl]methanone
SMILESCC1CCN(C(=O)c2ccc(C#Cc3ccccc3)nc2)CC1
InChIInChI=1S/C20H20N2O/c1-16-11-13-22(14-12-16)20(23)18-8-10-19(21-15-18)9-7-17-5-3-2-4-6-17/h2-6,8,10,15-16H,11-14H2,1H3
InChIKeyVJMBJKQEFWIYDX-UHFFFAOYSA-N
XLogP3.35
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 53.35
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 (4-methylpiperidin-1-yl)-[6-(2-phenylethynyl)-3-pyridinyl]methanone?
The IUPAC name of (4-methylpiperidin-1-yl)-[6-(2-phenylethynyl)-3-pyridinyl]methanone (CID 45271260) is (4-methylpiperidin-1-yl)-[6-(2-phenylethynyl)-3-pyridinyl]methanone.
What is the SMILES notation for (4-methylpiperidin-1-yl)-[6-(2-phenylethynyl)-3-pyridinyl]methanone?
The canonical SMILES for (4-methylpiperidin-1-yl)-[6-(2-phenylethynyl)-3-pyridinyl]methanone is CC1CCN(C(=O)c2ccc(C#Cc3ccccc3)nc2)CC1.
What is the InChIKey of (4-methylpiperidin-1-yl)-[6-(2-phenylethynyl)-3-pyridinyl]methanone?
The InChIKey is VJMBJKQEFWIYDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O/c1-16-11-13-22(14-12-16)20(23)18-8-10-19(21-15-18)9-7-17-5-3-2-4-6-17/h2-6,8,10,15-16H,11-14H2,1H3.
What are the key properties of (4-methylpiperidin-1-yl)-[6-(2-phenylethynyl)-3-pyridinyl]methanone?
(4-methylpiperidin-1-yl)-[6-(2-phenylethynyl)-3-pyridinyl]methanone has a molecular weight of 304.39 g/mol, XLogP of 3.35, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylpiperidin-1-yl)-[6-(2-phenylethynyl)-3-pyridinyl]methanone is sourced from PubChem (CID 45271260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).