[3H]WIN55212-2   

GtoPdb Ligand ID: 736

   
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 0
Rotatable bonds 4
Topological polar surface area 43.7
Molecular weight 426.19
XLogP 5.38
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES O=C(c1c(C)n2c3c1cccc3OCC2CN1CCOCC1)c1cccc2c1cccc2
Isomeric SMILES O=C(c1c(C)n2c3c1cccc3OCC2CN1CCOCC1)c1cccc2c1cccc2
InChI InChI=1S/C27H26N2O3/c1-18-25(27(30)22-9-4-7-19-6-2-3-8-21(19)22)23-10-5-11-24-26(23)29(18)20(17-32-24)16-28-12-14-31-15-13-28/h2-11,20H,12-17H2,1H3
InChI Key HQVHOQAKMCMIIM-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
(11R)-2-methyl-11-(morpholin-4-ylmethyl)-3-[(naphthalen-1-yl)carbonyl]-9-oxa-1-azatricyclo[6.3.1.0^{4,12}]dodeca-2,4,6,8(12)-tetraene
Database Links
ChEMBL Ligand CHEMBL283206
GtoPdb PubChem SID 135651216
PubChem CID 5689
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