Ro64-6198   Click here for help

GtoPdb Ligand ID: 1684

Synonyms: compound 3c [2] | Ro 64-6198 | Ro-646198 | Ro646198
Compound class: Synthetic organic
Comment: Activity data in PubChem for this compound is also listed against the alternative structure with CID 10763594.
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 2
Topological polar surface area 35.58
Molecular weight 401.25
XLogP 5.25
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES O=C1NCN(C21CCN(CC2)C1CCC2c3c1cccc3CCC2)c1ccccc1
Isomeric SMILES O=C1NCN(C21CCN(CC2)[C@H]1CC[C@H]2c3c1cccc3CCC2)c1ccccc1
InChI InChI=1S/C26H31N3O/c30-25-26(29(18-27-25)21-9-2-1-3-10-21)14-16-28(17-15-26)23-13-12-20-7-4-6-19-8-5-11-22(23)24(19)20/h1-3,5,8-11,20,23H,4,6-7,12-18H2,(H,27,30)/t20-,23-/m0/s1
InChI Key JLFMYEAXZNPWBK-REWPJTCUSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
8-[(1S,3aS)-2,3,3a,4,5,6-hexahydro-1H-phenalen-1-yl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
Synonyms Click here for help
compound 3c [2] | Ro 64-6198 | Ro-646198 | Ro646198
Database Links Click here for help
CAS Registry No. 280783-56-4 (source: Scifinder)
ChEMBL Ligand CHEMBL2088034
GtoPdb PubChem SID 135650922
PubChem CID 9844019
Search Google for chemical match using the InChIKey JLFMYEAXZNPWBK-REWPJTCUSA-N
Search Google for chemicals with the same backbone JLFMYEAXZNPWBK
Search UniChem for chemical match using the InChIKey JLFMYEAXZNPWBK-REWPJTCUSA-N
Search UniChem for chemicals with the same backbone JLFMYEAXZNPWBK
Wikipedia Ro64-6198