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

• ChemBase ID: 188517
• Molecular Formular: C17H18N2O4
• Molecular Mass: 314.33582
• Monoisotopic Mass: 314.12665707
• SMILES: [N+](=O)(c1ccc(C2c3cc(c(cc3CCN2)OC)OC)cc1)[O-]
• Canonical SMILES: COc1cc2c(cc1OC)CCNC2c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C17H18N2O4/c1-22-15-9-12-7-8-18-17(14(12)10-16(15)23-2)11-3-5-13(6-4-11)19(20)21/h3-6,9-10,17-18H,7-8H2,1-2H3
• InChIKey: GITFNMZGMQLGOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxy-1-(4-nitrophenyl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 6,7-dimethoxy-1-(4-nitrophenyl)-1,2,3,4-tetrahydroisoquinoline

Database IDs

• PubChem SID: 164244427
• PubChem CID: 606153

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.46141228
• LogD (pH = 7.4): 2.19534
• Log P: 2.980365
• Molar Refractivity: 87.1495 cm^3
• Polarizability: 33.058086 Å^3
• Polar Surface Area: 76.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds