Molecule ID: 54260

IUPAC Name: (2S,6R)-2,6-dimethyl-4-[2-methyl-3-[4-(2-methylbutan-2-yl)phenyl]propyl]morpholine

Description: The molecule is a member of the class of morpholines that is cis-2,6-dimethylmorpholine in which the hydrogen attached to the nitrogen is replaced by a racemic 2-methyl-3-[p-(2-methylbutan-2-yl)phenyl]propyl group. An inhibitor of the action of squalene monooxygenase, Delta(14) reductase and D7-D8 isomerase and an antifungal agent, it is used (generally as its hydrochloride salt) for the topical treatment of fungal nail and skin infections. It has a role as an EC 1.14.13.132 (squalene monooxygenase) inhibitor, an EC 5.3.3.5 (cholestenol Delta-isomerase) inhibitor and an EC 1.3.1.70 (Delta(14)-sterol reductase) inhibitor. It is a tertiary amino compound and a morpholine antifungal drug. It is a conjugate acid of an amorolfine(1+).

SMILES: CCC(C)(C)c1ccc(CC(C)CN2C[C@@H](C)O[C@@H](C)C2)cc1

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

InChI: InChI=1S/C21H35NO/c1-7-21(5,6)20-10-8-19(9-11-20)12-16(2)13-22-14-17(3)23-18(4)15-22/h8-11,16-18H,7,12-15H2,1-6H3/t16?,17-,18+

Molecular Properties:
- Polar Surface Area: 12.5 Ų
- LogP: 5.7