3-[(E)-2-(4-pyridin-3-ylphenyl)ethenyl]-1-azabicyclo[2.2.2]octane

C20H22N2 — CID 19703121

IUPAC3-[(E)-2-(4-pyridin-3-ylphenyl)ethenyl]-1-azabicyclo[2.2.2]octane
SMILESC(=C/C1CN2CCC1CC2)\c1ccc(-c2cccnc2)cc1
InChIInChI=1S/C20H22N2/c1-2-19(14-21-11-1)17-6-3-16(4-7-17)5-8-20-15-22-12-9-18(20)10-13-22/h1-8,11,14,18,20H,9-10,12-13,15H2/b8-5+
InChIKeyFGKHKLLCRUNGHL-VMPITWQZSA-N
MW290.41 g/mol
LogP4.10
Rot. Bonds3

About 3-[(E)-2-(4-pyridin-3-ylphenyl)ethenyl]-1-azabicyclo[2.2.2]octane

3-[(E)-2-(4-pyridin-3-ylphenyl)ethenyl]-1-azabicyclo[2.2.2]octane (PubChem CID 19703121) has the molecular formula C20H22N2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 3-[(E)-2-(4-pyridin-3-ylphenyl)ethenyl]-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name3-[(E)-2-(4-pyridin-3-ylphenyl)ethenyl]-1-azabicyclo[2.2.2]octane
PubChem CID19703121
Molecular FormulaC20H22N2
Molecular Weight290.41 g/mol
Exact Mass290.18
IUPAC Name3-[(E)-2-(4-pyridin-3-ylphenyl)ethenyl]-1-azabicyclo[2.2.2]octane
SMILESC(=C/C1CN2CCC1CC2)\c1ccc(-c2cccnc2)cc1
InChIInChI=1S/C20H22N2/c1-2-19(14-21-11-1)17-6-3-16(4-7-17)5-8-20-15-22-12-9-18(20)10-13-22/h1-8,11,14,18,20H,9-10,12-13,15H2/b8-5+
InChIKeyFGKHKLLCRUNGHL-VMPITWQZSA-N
XLogP4.10
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-[(E)-2-(4-pyridin-3-ylphenyl)ethenyl]-1-azabicyclo[2.2.2]octane with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-(4-pyridin-3-ylphenyl)ethenyl]-1-azabicyclo[2.2.2]octane?
The IUPAC name of 3-[(E)-2-(4-pyridin-3-ylphenyl)ethenyl]-1-azabicyclo[2.2.2]octane (CID 19703121) is 3-[(E)-2-(4-pyridin-3-ylphenyl)ethenyl]-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for 3-[(E)-2-(4-pyridin-3-ylphenyl)ethenyl]-1-azabicyclo[2.2.2]octane?
The canonical SMILES for 3-[(E)-2-(4-pyridin-3-ylphenyl)ethenyl]-1-azabicyclo[2.2.2]octane is C(=C/C1CN2CCC1CC2)\c1ccc(-c2cccnc2)cc1.
What is the InChIKey of 3-[(E)-2-(4-pyridin-3-ylphenyl)ethenyl]-1-azabicyclo[2.2.2]octane?
The InChIKey is FGKHKLLCRUNGHL-VMPITWQZSA-N. The full InChI is InChI=1S/C20H22N2/c1-2-19(14-21-11-1)17-6-3-16(4-7-17)5-8-20-15-22-12-9-18(20)10-13-22/h1-8,11,14,18,20H,9-10,12-13,15H2/b8-5+.
What are the key properties of 3-[(E)-2-(4-pyridin-3-ylphenyl)ethenyl]-1-azabicyclo[2.2.2]octane?
3-[(E)-2-(4-pyridin-3-ylphenyl)ethenyl]-1-azabicyclo[2.2.2]octane has a molecular weight of 290.41 g/mol, XLogP of 4.10, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-(4-pyridin-3-ylphenyl)ethenyl]-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 19703121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).