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

• ChemBase ID: 208927
• Molecular Formular: C19H19NO5
• Molecular Mass: 341.35786
• Monoisotopic Mass: 341.12632271
• SMILES: N1(C(=O)c2cc3c(OCO3)cc2)Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CCN(Cc2cc1OC)C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H19NO5/c1-22-16-7-12-5-6-20(10-14(12)9-17(16)23-2)19(21)13-3-4-15-18(8-13)25-11-24-15/h3-4,7-9H,5-6,10-11H2,1-2H3
• InChIKey: AQHGAAJGZLBMKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264837
• PubChem CID: 1807893

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.3434906
• LogD (pH = 7.4): 2.3434908
• Log P: 2.3434908
• Molar Refractivity: 91.5453 cm^3
• Polarizability: 35.07254 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