4-{[(1R)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}-2-(4-{[(1R)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}phenoxy)phenol

• ChemBase ID: 126870
• Molecular Formular: C38H44N2O6
• Molecular Mass: 624.76576
• Monoisotopic Mass: 624.31993714
• SMILES: O(c1cc2c(cc1OC)[C@H](N(C)CC2)Cc1ccc(Oc2c(O)ccc(c2)C[C@@H]2c3c(cc(OC)c(OC)c3)CCN2C)cc1)C
• Canonical SMILES: COc1cc2c(cc1OC)CCN([C@@H]2Cc1ccc(cc1)Oc1cc(ccc1O)C[C@H]1N(C)CCc2c1cc(OC)c(c2)OC)C
• InChI: InChI=1S/C38H44N2O6/c1-39-15-13-26-20-35(42-3)37(44-5)22-29(26)31(39)17-24-7-10-28(11-8-24)46-34-19-25(9-12-33(34)41)18-32-30-23-38(45-6)36(43-4)21-27(30)14-16-40(32)2/h7-12,19-23,31-32,41H,13-18H2,1-6H3/t31-,32-/m1/s1
• InChIKey: AQASRZOCERRGBL-ROJLCIKYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(1R)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}-2-(4-{[(1R)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}phenoxy)phenol
• IUPAC Traditional name: dauricine
• Synonyms: Dauricine

Database IDs

• CAS Number: 524-17-4
• PubChem SID: 162221197
• PubChem CID: 73400
• CHEMBL: 442717
• Chemspider ID: 66117
• Wikipedia Title: Dauricine

CALCULATED PROPERTIES

• Acid pKa: 8.993246
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.1913538
• LogD (pH = 7.4): 4.7060356
• Log P: 6.0012226
• Molar Refractivity: 181.9127 cm^3
• Polarizability: 70.2153 Å^3
• Polar Surface Area: 72.86 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false