VU0469650

Ligand id: 6337

Name: VU0469650

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 0
Rotatable bonds 3
Topological polar surface area 60.23
Molecular weight 378.24
XLogP 4.09
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
3-[(3R)-3-methyl-4-[(4-methyladamantan-1-yl)carbonyl]piperazin-1-yl]pyridine-2-carbonitrile
Database Links
CAS Registry No. 1443748-47-7 (source: Scifinder)
PubChem CID 73755207
Search Google for chemical match using the InChIKey HPOKCTFUFZGTGF-ABYMYHKNSA-N
Search Google for chemicals with the same backbone HPOKCTFUFZGTGF
Search UniChem for chemical match using the InChIKey HPOKCTFUFZGTGF-ABYMYHKNSA-N
Search UniChem for chemicals with the same backbone HPOKCTFUFZGTGF
Comments
There is some ambiguity in the reference as to the exact stereochemistry of this ligand. Please see reference [1] for an image representing the structure.