2-(2H-1,3-benzodioxole-5-carbonyl)-6,7-dimethoxy-1-methylidene-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 213089
• Molecular Formular: C20H19NO5
• Molecular Mass: 353.36856
• Monoisotopic Mass: 353.12632271
• SMILES: N1(C(=C)c2c(cc(c(c2)OC)OC)CC1)C(=O)c1cc2c(OCO2)cc1
• Canonical SMILES: COc1cc2CCN(C(=C)c2cc1OC)C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H19NO5/c1-12-15-10-18(24-3)17(23-2)8-13(15)6-7-21(12)20(22)14-4-5-16-19(9-14)26-11-25-16/h4-5,8-10H,1,6-7,11H2,2-3H3
• InChIKey: QVUIPQCLZKDEDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxole-5-carbonyl)-6,7-dimethoxy-1-methylidene-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 2-(2H-1,3-benzodioxole-5-carbonyl)-6,7-dimethoxy-1-methylidene-3,4-dihydroisoquinoline

Database IDs

• PubChem SID: 164268999
• PubChem CID: 4966568

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.5636966
• LogD (pH = 7.4): 2.5636966
• Log P: 2.5636966
• Molar Refractivity: 96.308 cm^3
• Polarizability: 36.732906 Å^3
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds