6,7-dimethoxy-1-[5-(3-nitrophenyl)furan-2-yl]-3,4-dihydroisoquinoline

• ChemBase ID: 200743
• Molecular Formular: C21H18N2O5
• Molecular Mass: 378.37802
• Monoisotopic Mass: 378.12157169
• SMILES: c1(C2=NCCc3c2cc(c(c3)OC)OC)oc(cc1)c1cc([N+](=O)[O-])ccc1
• Canonical SMILES: COc1cc2CCN=C(c2cc1OC)c1ccc(o1)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C21H18N2O5/c1-26-19-11-13-8-9-22-21(16(13)12-20(19)27-2)18-7-6-17(28-18)14-4-3-5-15(10-14)23(24)25/h3-7,10-12H,8-9H2,1-2H3
• InChIKey: NHLPZGQQHRVIGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxy-1-[5-(3-nitrophenyl)furan-2-yl]-3,4-dihydroisoquinoline
• IUPAC Traditional name: 6,7-dimethoxy-1-[5-(3-nitrophenyl)furan-2-yl]-3,4-dihydroisoquinoline

Database IDs

• PubChem SID: 164256653
• PubChem CID: 1527240

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.9480731
• LogD (pH = 7.4): 3.9607754
• Log P: 3.9609396
• Molar Refractivity: 104.5526 cm^3
• Polarizability: 40.057484 Å^3
• Polar Surface Area: 89.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds