RS 116 0086   

GtoPdb Ligand ID: 251

Synonyms: RO 116 0086 | RO 116-0086 | RS 116-0086
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 0
Rotatable bonds 7
Topological polar surface area 48
Molecular weight 333.19
XLogP 3.25
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CCCCN1CCC(CC1)COC(=O)c1cccc2c1OCCO2
Isomeric SMILES CCCCN1CCC(CC1)COC(=O)c1cccc2c1OCCO2
InChI InChI=1S/C19H27NO4/c1-2-3-9-20-10-7-15(8-11-20)14-24-19(21)16-5-4-6-17-18(16)23-13-12-22-17/h4-6,15H,2-3,7-14H2,1H3
InChI Key YGXXLNHVBNARBP-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
(1-butylpiperidin-4-yl)methyl 2,3-dihydro-1,4-benzodioxine-8-carboxylate
Synonyms
RO 116 0086 | RO 116-0086 | RS 116-0086
Database Links
ChEMBL Ligand CHEMBL130040
GtoPdb PubChem SID 135650936
PubChem CID 10404587
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