PRE-084   

GtoPdb Ligand ID: 6678

Synonyms: PRE084
Compound class: Synthetic organic
2D Structure
Click here for structure editor
Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 0
Rotatable bonds 6
Topological polar surface area 38.77
Molecular weight 317.2
XLogP 3.51
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES O=C(C1(CCCCC1)c1ccccc1)OCCN1CCOCC1
Isomeric SMILES O=C(C1(CCCCC1)c1ccccc1)OCCN1CCOCC1
InChI InChI=1S/C19H27NO3/c21-18(23-16-13-20-11-14-22-15-12-20)19(9-5-2-6-10-19)17-7-3-1-4-8-17/h1,3-4,7-8H,2,5-6,9-16H2
InChI Key RQHKZUBCUZVZEF-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
2-morpholin-4-ylethyl 1-phenylcyclohexane-1-carboxylate
Synonyms
PRE084
Database Links
CAS Registry No. 138847-85-5 (source: Scifinder)
ChEMBL Ligand CHEMBL305881
GtoPdb PubChem SID 178103290
PubChem CID 126402
Search Google for chemical match using the InChIKey RQHKZUBCUZVZEF-UHFFFAOYSA-N
Search Google for chemicals with the same backbone RQHKZUBCUZVZEF
Search UniChem for chemical match using the InChIKey RQHKZUBCUZVZEF-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone RQHKZUBCUZVZEF
Wikipedia PRE-084