1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3-(4-methoxyphenyl)isoquinoline

• ChemBase ID: 188628
• Molecular Formular: C27H27NO5
• Molecular Mass: 445.50698
• Monoisotopic Mass: 445.18892297
• SMILES: n1c(c2c(cc1c1ccc(cc1)OC)cc(c(c2)OC)OC)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1)c1cc2cc(OC)c(cc2c(n1)Cc1ccc(c(c1)OC)OC)OC
• InChI: InChI=1S/C27H27NO5/c1-29-20-9-7-18(8-10-20)22-14-19-15-26(32-4)27(33-5)16-21(19)23(28-22)12-17-6-11-24(30-2)25(13-17)31-3/h6-11,13-16H,12H2,1-5H3
• InChIKey: KJMWDAPBLSMPJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3-(4-methoxyphenyl)isoquinoline
• IUPAC Traditional name: 1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3-(4-methoxyphenyl)isoquinoline

Database IDs

• PubChem SID: 164244538
• PubChem CID: 1781287

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.71645
• LogD (pH = 7.4): 4.9514494
• Log P: 4.9554796
• Molar Refractivity: 126.7449 cm^3
• Polarizability: 51.865734 Å^3
• Polar Surface Area: 59.04 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds