Molecule ID: 87880

IUPAC Name: (R)-(6-ethoxyquinolin-4-yl)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methanol

Description: The molecule is a cinchona alkaloid consisting of 10,11-dihydrocinchonan bearing hydroxy and ethoxy substituents at positions 9 and 6' respectively. It has a role as an EC 3.6.3.10 (H(+)/K(+)-exchanging ATPase) inhibitor. It is a cinchona alkaloid and an aromatic ether. It derives from a cinchonan.

SMILES: CCOc1ccc2nccc([C@@H](O)[C@@H]3C[C@@H]4CCN3C[C@@H]4CC)c2c1

SELFIES: [C][C][O][C][=C][C][=C][N][=C][C][=C][Branch2][Ring1][Ring1][C@@H1][Branch1][C][O][C@@H1][C][C@@H1][C][C][N][Ring1][=Branch1][C][C@@H1][Ring1][=Branch1][C][C][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1]

InChI: InChI=1S/C21H28N2O2/c1-3-14-13-23-10-8-15(14)11-20(23)21(24)17-7-9-22-19-6-5-16(25-4-2)12-18(17)19/h5-7,9,12,14-15,20-21,24H,3-4,8,10-11,13H2,1-2H3/t14-,15-,20-,21+/m0/s1

Molecular Properties:
- Polar Surface Area: 45.6 Ų
- LogP: 3.5