1-[4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]-2-phenylethanone

C22H22N2O — CID 87551058

IUPAC1-[4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]-2-phenylethanone
SMILESCc1cccc(C#CC=C2CCN(C(=O)Cc3ccccc3)CC2)n1
InChIInChI=1S/C22H22N2O/c1-18-7-5-11-21(23-18)12-6-10-19-13-15-24(16-14-19)22(25)17-20-8-3-2-4-9-20/h2-5,7-11H,13-17H2,1H3
InChIKeyRLOLKWLPQCITPX-UHFFFAOYSA-N
MW330.43 g/mol
LogP3.53
Rot. Bonds2

About 1-[4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]-2-phenylethanone

1-[4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]-2-phenylethanone (PubChem CID 87551058) has the molecular formula C22H22N2O and a molecular weight of 330.43 g/mol. Its IUPAC name is 1-[4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]-2-phenylethanone
PubChem CID87551058
Molecular FormulaC22H22N2O
Molecular Weight330.43 g/mol
Exact Mass330.17
IUPAC Name1-[4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]-2-phenylethanone
SMILESCc1cccc(C#CC=C2CCN(C(=O)Cc3ccccc3)CC2)n1
InChIInChI=1S/C22H22N2O/c1-18-7-5-11-21(23-18)12-6-10-19-13-15-24(16-14-19)22(25)17-20-8-3-2-4-9-20/h2-5,7-11H,13-17H2,1H3
InChIKeyRLOLKWLPQCITPX-UHFFFAOYSA-N
XLogP3.53
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 53.53
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 1-[4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]-2-phenylethanone?
The IUPAC name of 1-[4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]-2-phenylethanone (CID 87551058) is 1-[4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]-2-phenylethanone.
What is the SMILES notation for 1-[4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]-2-phenylethanone?
The canonical SMILES for 1-[4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]-2-phenylethanone is Cc1cccc(C#CC=C2CCN(C(=O)Cc3ccccc3)CC2)n1.
What is the InChIKey of 1-[4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]-2-phenylethanone?
The InChIKey is RLOLKWLPQCITPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O/c1-18-7-5-11-21(23-18)12-6-10-19-13-15-24(16-14-19)22(25)17-20-8-3-2-4-9-20/h2-5,7-11H,13-17H2,1H3.
What are the key properties of 1-[4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]-2-phenylethanone?
1-[4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]-2-phenylethanone has a molecular weight of 330.43 g/mol, XLogP of 3.53, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]-2-phenylethanone is sourced from PubChem (CID 87551058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).