(1S)-2-{[(1S)-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl]methyl}-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 189850
• Molecular Formular: C25H34N2O4
• Molecular Mass: 426.54846
• Monoisotopic Mass: 426.25185758
• SMILES: N1(CN2[C@H](c3c(cc(c(c3)OC)OC)CC2)C)[C@H](c2c(cc(c(c2)OC)OC)CC1)C
• Canonical SMILES: COc1cc2c(cc1OC)CCN([C@H]2C)CN1CCc2c([C@@H]1C)cc(c(c2)OC)OC
• InChI: InChI=1S/C25H34N2O4/c1-16-20-13-24(30-5)22(28-3)11-18(20)7-9-26(16)15-27-10-8-19-12-23(29-4)25(31-6)14-21(19)17(27)2/h11-14,16-17H,7-10,15H2,1-6H3/t16-,17-/m0/s1
• InChIKey: UFVVWXKWWHPNHY-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-2-{[(1S)-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl]methyl}-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: (1S)-2-{[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl}-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline

Database IDs

• PubChem SID: 164245760
• PubChem CID: 6353425

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.595055
• LogD (pH = 7.4): 3.9571207
• Log P: 4.050103
• Molar Refractivity: 123.3515 cm^3
• Polarizability: 48.00001 Å^3
• Polar Surface Area: 43.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds