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

• ChemBase ID: 215713
• Molecular Formular: C21H21NO4
• Molecular Mass: 351.39574
• Monoisotopic Mass: 351.14705816
• SMILES: N1(C(=O)c2oc3c(c2)cccc3)C(c2c(cc(c(c2)OC)OC)CC1)C
• Canonical SMILES: COc1cc2c(cc1OC)CCN(C2C)C(=O)c1cc2c(o1)cccc2
• InChI: InChI=1S/C21H21NO4/c1-13-16-12-19(25-3)18(24-2)10-14(16)8-9-22(13)21(23)20-11-15-6-4-5-7-17(15)26-20/h4-7,10-13H,8-9H2,1-3H3
• InChIKey: QZFDXPGPHNZFJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271623
• PubChem CID: 2843365

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.215957
• LogD (pH = 7.4): 3.215957
• Log P: 3.215957
• Molar Refractivity: 98.9158 cm^3
• Polarizability: 38.80675 Å^3
• Polar Surface Area: 51.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds