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

C20H25N3O — CID 155557326

IUPAC1-[4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]-2-pyrrolidin-1-ylethanone
SMILESCc1cccc(C#CC=C2CCN(C(=O)CN3CCCC3)CC2)n1
InChIInChI=1S/C20H25N3O/c1-17-6-4-8-19(21-17)9-5-7-18-10-14-23(15-11-18)20(24)16-22-12-2-3-13-22/h4,6-8H,2-3,10-16H2,1H3
InChIKeyLDRGOINSVBFBDO-UHFFFAOYSA-N
MW323.44 g/mol
LogP2.39
Rot. Bonds2

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

1-[4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]-2-pyrrolidin-1-ylethanone (PubChem CID 155557326) has the molecular formula C20H25N3O and a molecular weight of 323.44 g/mol. Its IUPAC name is 1-[4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]-2-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name1-[4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]-2-pyrrolidin-1-ylethanone
PubChem CID155557326
Molecular FormulaC20H25N3O
Molecular Weight323.44 g/mol
Exact Mass323.20
IUPAC Name1-[4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]-2-pyrrolidin-1-ylethanone
SMILESCc1cccc(C#CC=C2CCN(C(=O)CN3CCCC3)CC2)n1
InChIInChI=1S/C20H25N3O/c1-17-6-4-8-19(21-17)9-5-7-18-10-14-23(15-11-18)20(24)16-22-12-2-3-13-22/h4,6-8H,2-3,10-16H2,1H3
InChIKeyLDRGOINSVBFBDO-UHFFFAOYSA-N
XLogP2.39
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-pyrrolidin-1-ylethanone?
The IUPAC name of 1-[4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]-2-pyrrolidin-1-ylethanone (CID 155557326) is 1-[4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]-2-pyrrolidin-1-ylethanone.
What is the SMILES notation for 1-[4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]-2-pyrrolidin-1-ylethanone?
The canonical SMILES for 1-[4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]-2-pyrrolidin-1-ylethanone is Cc1cccc(C#CC=C2CCN(C(=O)CN3CCCC3)CC2)n1.
What is the InChIKey of 1-[4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]-2-pyrrolidin-1-ylethanone?
The InChIKey is LDRGOINSVBFBDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O/c1-17-6-4-8-19(21-17)9-5-7-18-10-14-23(15-11-18)20(24)16-22-12-2-3-13-22/h4,6-8H,2-3,10-16H2,1H3.
What are the key properties of 1-[4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]-2-pyrrolidin-1-ylethanone?
1-[4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]-2-pyrrolidin-1-ylethanone has a molecular weight of 323.44 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 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-pyrrolidin-1-ylethanone is sourced from PubChem (CID 155557326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).