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

• ChemBase ID: 188016
• Molecular Formular: C17H18N2O4
• Molecular Mass: 314.33582
• Monoisotopic Mass: 314.12665707
• SMILES: [N+](=O)(c1c(C2c3cc(c(cc3CCN2)OC)OC)cccc1)[O-]
• Canonical SMILES: COc1cc2c(cc1OC)CCNC2c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C17H18N2O4/c1-22-15-9-11-7-8-18-17(13(11)10-16(15)23-2)12-5-3-4-6-14(12)19(20)21/h3-6,9-10,17-18H,7-8H2,1-2H3
• InChIKey: SGYIDBQQWKZULO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243926
• PubChem CID: 2828605

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7337988
• LogD (pH = 7.4): 2.4423063
• Log P: 2.980365
• Molar Refractivity: 87.1495 cm^3
• Polarizability: 33.058544 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