3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-1-(naphthalen-1-ylmethyl)isoquinoline

• ChemBase ID: 189140
• Molecular Formular: C30H27NO4
• Molecular Mass: 465.53968
• Monoisotopic Mass: 465.19400835
• SMILES: n1c(c2c(cc1c1cc(c(cc1)OC)OC)cc(c(c2)OC)OC)Cc1c2c(ccc1)cccc2
• Canonical SMILES: COc1cc2cc(nc(c2cc1OC)Cc1cccc2c1cccc2)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C30H27NO4/c1-32-27-13-12-21(16-28(27)33-2)25-15-22-17-29(34-3)30(35-4)18-24(22)26(31-25)14-20-10-7-9-19-8-5-6-11-23(19)20/h5-13,15-18H,14H2,1-4H3
• InChIKey: VIBVGNRIVRXJSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-1-(naphthalen-1-ylmethyl)isoquinoline
• IUPAC Traditional name: 3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-1-(naphthalen-1-ylmethyl)isoquinoline

Database IDs

• PubChem SID: 164245050
• PubChem CID: 1789447

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.907319
• LogD (pH = 7.4): 6.0995126
• Log P: 6.1026278
• Molar Refractivity: 136.7319 cm^3
• Polarizability: 56.976486 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds