1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-6,7-dimethoxyisoquinoline

• ChemBase ID: 182974
• Molecular Formular: C20H20N2O6
• Molecular Mass: 384.3826
• Monoisotopic Mass: 384.13213637
• SMILES: [N+](=O)(c1c(Cc2c3cc(c(cc3ccn2)OC)OC)cc(c(c1)OC)OC)[O-]
• Canonical SMILES: COc1cc([N+](=O)[O-])c(cc1OC)Cc1nccc2c1cc(OC)c(c2)OC
• InChI: InChI=1S/C20H20N2O6/c1-25-17-8-12-5-6-21-15(14(12)10-19(17)27-3)7-13-9-18(26-2)20(28-4)11-16(13)22(23)24/h5-6,8-11H,7H2,1-4H3
• InChIKey: LDDJQOUHXBDHKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-6,7-dimethoxyisoquinoline
• IUPAC Traditional name: 1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-6,7-dimethoxyisoquinoline

Database IDs

• PubChem SID: 164238884
• PubChem CID: 286872

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.5014632
• LogD (pH = 7.4): 3.0065496
• Log P: 3.0200593
• Molar Refractivity: 102.8422 cm^3
• Polarizability: 40.229454 Å^3
• Polar Surface Area: 95.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds