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

• ChemBase ID: 189057
• Molecular Formular: C30H27NO3
• Molecular Mass: 449.54028
• Monoisotopic Mass: 449.19909373
• SMILES: n1c(c2c(cc1c1cc(c(cc1)OC)C)cc(c(c2)OC)OC)Cc1c2c(ccc1)cccc2
• Canonical SMILES: COc1cc2cc(nc(c2cc1OC)Cc1cccc2c1cccc2)c1ccc(c(c1)C)OC
• InChI: InChI=1S/C30H27NO3/c1-19-14-22(12-13-28(19)32-2)26-16-23-17-29(33-3)30(34-4)18-25(23)27(31-26)15-21-10-7-9-20-8-5-6-11-24(20)21/h5-14,16-18H,15H2,1-4H3
• InChIKey: JOKPVDWBAZMIFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244967
• PubChem CID: 1552892

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 6.544468
• LogD (pH = 7.4): 6.769903
• Log P: 6.7737203
• Molar Refractivity: 135.3099 cm^3
• Polarizability: 56.285557 Å^3
• Polar Surface Area: 40.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds