(E)-3-(4-bromophenyl)-N-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]prop-2-enamide

C22H24BrN3O — CID 11633265

IUPAC(E)-3-(4-bromophenyl)-N-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Br)cc1)NC1C2CCN(CC2)C1Cc1cccnc1
InChIInChI=1S/C22H24BrN3O/c23-19-6-3-16(4-7-19)5-8-21(27)25-22-18-9-12-26(13-10-18)20(22)14-17-2-1-11-24-15-17/h1-8,11,15,18,20,22H,9-10,12-14H2,(H,25,27)/b8-5+
InChIKeyCVKGSUZQNWXLFV-VMPITWQZSA-N
MW426.36 g/mol
LogP3.68
Rot. Bonds5

About (E)-3-(4-bromophenyl)-N-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]prop-2-enamide

(E)-3-(4-bromophenyl)-N-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]prop-2-enamide (PubChem CID 11633265) has the molecular formula C22H24BrN3O and a molecular weight of 426.36 g/mol. Its IUPAC name is (E)-3-(4-bromophenyl)-N-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-bromophenyl)-N-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]prop-2-enamide
PubChem CID11633265
Molecular FormulaC22H24BrN3O
Molecular Weight426.36 g/mol
Exact Mass425.11
IUPAC Name(E)-3-(4-bromophenyl)-N-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Br)cc1)NC1C2CCN(CC2)C1Cc1cccnc1
InChIInChI=1S/C22H24BrN3O/c23-19-6-3-16(4-7-19)5-8-21(27)25-22-18-9-12-26(13-10-18)20(22)14-17-2-1-11-24-15-17/h1-8,11,15,18,20,22H,9-10,12-14H2,(H,25,27)/b8-5+
InChIKeyCVKGSUZQNWXLFV-VMPITWQZSA-N
XLogP3.68
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.36
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-(4-bromophenyl)-N-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]prop-2-enamide 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 (E)-3-(4-bromophenyl)-N-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]prop-2-enamide?
The IUPAC name of (E)-3-(4-bromophenyl)-N-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]prop-2-enamide (CID 11633265) is (E)-3-(4-bromophenyl)-N-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-bromophenyl)-N-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-bromophenyl)-N-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]prop-2-enamide is O=C(/C=C/c1ccc(Br)cc1)NC1C2CCN(CC2)C1Cc1cccnc1.
What is the InChIKey of (E)-3-(4-bromophenyl)-N-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]prop-2-enamide?
The InChIKey is CVKGSUZQNWXLFV-VMPITWQZSA-N. The full InChI is InChI=1S/C22H24BrN3O/c23-19-6-3-16(4-7-19)5-8-21(27)25-22-18-9-12-26(13-10-18)20(22)14-17-2-1-11-24-15-17/h1-8,11,15,18,20,22H,9-10,12-14H2,(H,25,27)/b8-5+.
What are the key properties of (E)-3-(4-bromophenyl)-N-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]prop-2-enamide?
(E)-3-(4-bromophenyl)-N-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]prop-2-enamide has a molecular weight of 426.36 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-bromophenyl)-N-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]prop-2-enamide is sourced from PubChem (CID 11633265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).