Act-280778
[(1R,2R,4R)-2-[2-[3-(4,7-dimethoxy-1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-5-phenyl-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate
Molecular Identity
Act-280778
[(1R,2R,4R)-2-[2-[3-(4,7-dimethoxy-1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-5-phenyl-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate
PubChem CID: 44247724
2D Structure
Properties
C33H43N3O4
Molecular Formula
545.70
Molecular Weight
g/mol
545.3254
Exact Mass
Da
6.2
XLogP
Above Lipinski threshold
76.7
TPSA
Good oral absorption (< 140 A²)
1
H-Bond Donors
6
H-Bond Acceptors
874
Complexity
SMILES
Canonical SMILES
SMILES: CC(C)C(=O)OC1(CC2CCC1C=C2C3=CC=CC=C3)CCN(C)CCCC4=NC5=C(C=CC(=C5N4)OC)OCIsomeric SMILES
SMILES: CC(C)C(=O)O[C@]1(C[C@H]2CC[C@@H]1C=C2C3=CC=CC=C3)CCN(C)CCCC4=NC5=C(C=CC(=C5N4)OC)OCSynonyms(11)
CWZ88STJ6XACS-280778ACT-2807781075744-31-8RefChem:915076SCHEMBL1082759CHEMBL6068504PEBSFLONQDNKQK-PHLCOOFXSA-N(1R,2R,4R)-2-[2-[[3-(4,7-Dimethoxy-1H-benzimidazol-2-yl)propyl]methylamino]ethyl]-5-phenylbicyclo[2.2.2]oct-5-en-2-yl 2-methylpropanoatePropanoic acid, 2-methyl-, (1R,2R,4R)-2-[2-[[3-(4,7-dimethoxy-1H-benzimidazol-2-yl)propyl]methylamino]ethyl]-5-phenylbicyclo[2.2.2]oct-5-en-2-yl esterrac-isobutyric acid (1R*,2R*,4R*)-2-(2-{[3-(4,7-dimethoxy-1H-benzoimidazol-2-yl)-propyl]-methyl-amino}-ethyl)-5-phenyl-bicyclo[2.2.2]oct-5-en-2-yl ester
Data from PubChem (NCBI)
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