Ro64-6198   

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.
2D Structure
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Physico-chemical Properties
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
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
Compound class Synthetic organic
IUPAC Name
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
compound 3c [2] | Ro 64-6198 | Ro-646198 | Ro646198
Database Links
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