RO116-4875/608   Click here for help

GtoPdb Ligand ID: 789

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 12
Topological polar surface area 72.06
Molecular weight 537.22
XLogP 5.42
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES COc1cc(NC(=O)NC(C(C)C)CN2CCC(CC2)Cc2ccc(c(c2)Cl)Cl)cc(c1OC)OC
Isomeric SMILES COc1cc(NC(=O)N[C@H](C(C)C)CN2CCC(CC2)Cc2ccc(c(c2)Cl)Cl)cc(c1OC)OC
InChI InChI=1S/C27H37Cl2N3O4/c1-17(2)23(31-27(33)30-20-14-24(34-3)26(36-5)25(15-20)35-4)16-32-10-8-18(9-11-32)12-19-6-7-21(28)22(29)13-19/h6-7,13-15,17-18,23H,8-12,16H2,1-5H3,(H2,30,31,33)/t23-/m0/s1
InChI Key FQHUEFRHSWYBQS-QHCPKHFHSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
1-[(2R)-1-[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]-3-methylbutan-2-yl]-3-(3,4,5-trimethoxyphenyl)urea
Database Links Click here for help
Specialist databases
GPCRdb Ligand RO116-4875/608
Other databases
GtoPdb PubChem SID 135650912
PubChem CID 10098735
Search Google for chemical match using the InChIKey FQHUEFRHSWYBQS-QHCPKHFHSA-N
Search Google for chemicals with the same backbone FQHUEFRHSWYBQS
UniChem Compound Search for chemical match using the InChIKey FQHUEFRHSWYBQS-QHCPKHFHSA-N
UniChem Connectivity Search for chemical match using the InChIKey FQHUEFRHSWYBQS-QHCPKHFHSA-N