Molecule ID: 20056510

IUPAC Name: (1S)-1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol

Description: The molecule is a benzylisoquinoline alkaloid that is 1,2,3,4-tetrahydroisoquinolin-7-ol which is substituted by 3,4-dimethoxybenzyl, methyl, and methoxy groups at positions 1, 2, and 6, respectively (the 1S enantiomer). It is a benzyltetrahydroisoquinoline, a member of phenols, a tertiary amino compound, an aromatic ether and a benzylisoquinoline alkaloid. It is a conjugate base of a (S)-codamine(1+).

SMILES: COc1cc2c(cc1O)[C@H](Cc1ccc(OC)c(OC)c1)N(C)CC2

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

InChI: InChI=1S/C20H25NO4/c1-21-8-7-14-11-19(24-3)17(22)12-15(14)16(21)9-13-5-6-18(23-2)20(10-13)25-4/h5-6,10-12,16,22H,7-9H2,1-4H3/t16-/m0/s1

Molecular Properties:
- Polar Surface Area: 51.2 Ų
- LogP: 3.3