6,7-dimethoxy-2-methyl-1-(nitromethyl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 190478
• Molecular Formular: C13H18N2O4
• Molecular Mass: 266.29302
• Monoisotopic Mass: 266.12665707
• SMILES: [N+](=O)(CC1c2c(cc(c(c2)OC)OC)CCN1C)[O-]
• Canonical SMILES: COc1cc2c(cc1OC)CCN(C2C[N+](=O)[O-])C
• InChI: InChI=1S/C13H18N2O4/c1-14-5-4-9-6-12(18-2)13(19-3)7-10(9)11(14)8-15(16)17/h6-7,11H,4-5,8H2,1-3H3
• InChIKey: LKCPVTREMUUIHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxy-2-methyl-1-(nitromethyl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 6,7-dimethoxy-2-methyl-1-(nitromethyl)-3,4-dihydro-1H-isoquinoline

Database IDs

• PubChem SID: 164246388
• PubChem CID: 3835685

CALCULATED PROPERTIES

• Acid pKa: 8.063839
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.793809
• LogD (pH = 7.4): 0.8413777
• Log P: 0.9434905
• Molar Refractivity: 71.1255 cm^3
• Polarizability: 27.22554 Å^3
• Polar Surface Area: 67.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds