2-(5,6-dihydro-1,4-dioxine-2-carbonyl)-6,7-dimethoxy-1-methylidene-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 212648
• Molecular Formular: C17H19NO5
• Molecular Mass: 317.33646
• Monoisotopic Mass: 317.12632271
• SMILES: N1(C(=C)c2c(cc(c(c2)OC)OC)CC1)C(=O)C1=COCCO1
• Canonical SMILES: COc1cc2c(cc1OC)CCN(C2=C)C(=O)C1=COCCO1
• InChI: InChI=1S/C17H19NO5/c1-11-13-9-15(21-3)14(20-2)8-12(13)4-5-18(11)17(19)16-10-22-6-7-23-16/h8-10H,1,4-7H2,2-3H3
• InChIKey: CBPXQLWMHLUYFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268558
• PubChem CID: 4965499

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.7876414
• LogD (pH = 7.4): 0.7876414
• Log P: 0.7876414
• Molar Refractivity: 85.9968 cm^3
• Polarizability: 32.68665 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