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

• ChemBase ID: 189168
• Molecular Formular: C30H27NO3
• Molecular Mass: 449.54028
• Monoisotopic Mass: 449.19909373
• SMILES: c1(nc(cc2c1cc(c(c2)OC)OC)c1ccc(cc1)OCC)Cc1c2c(ccc1)cccc2
• Canonical SMILES: CCOc1ccc(cc1)c1cc2cc(OC)c(cc2c(n1)Cc1cccc2c1cccc2)OC
• InChI: InChI=1S/C30H27NO3/c1-4-34-24-14-12-21(13-15-24)27-17-23-18-29(32-2)30(33-3)19-26(23)28(31-27)16-22-10-7-9-20-8-5-6-11-25(20)22/h5-15,17-19H,4,16H2,1-3H3
• InChIKey: MCSNZEZSLJVEHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245078
• PubChem CID: 1585511

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 6.388727
• LogD (pH = 7.4): 6.6133084
• Log P: 6.617107
• Molar Refractivity: 135.0173 cm^3
• Polarizability: 56.36732 Å^3
• Polar Surface Area: 40.58 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds