G36   Click here for help

GtoPdb Ligand ID: 6480

Synonyms: G-36
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 1
Hydrogen bond donors 1
Rotatable bonds 2
Topological polar surface area 30.49
Molecular weight 411.08
XLogP 6
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CC(c1ccc2c(c1)C1C=CCC1C(N2)c1cc2OCOc2cc1Br)C
Isomeric SMILES CC(c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](N2)c1cc2OCOc2cc1Br)C
InChI InChI=1S/C22H22BrNO2/c1-12(2)13-6-7-19-16(8-13)14-4-3-5-15(14)22(24-19)17-9-20-21(10-18(17)23)26-11-25-20/h3-4,6-10,12,14-15,22,24H,5,11H2,1-2H3/t14-,15+,22-/m1/s1
InChI Key QTOCPACSSHFGOY-ZCCHDVMBSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(3aS,4R,9bR)-4-(6-bromo-2H-1,3-benzodioxol-5-yl)-8-(propan-2-yl)-3H,3aH,4H,5H,9bH-cyclopenta[c]quinoline
Synonyms Click here for help
G-36
Database Links Click here for help
GtoPdb PubChem SID 178103094
PubChem CID 73755224
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Tocris
G-36
Cat. No. 4759