2-(furan-2-carbonyl)-6,7-dimethoxy-3,3-dimethyl-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 189945
• Molecular Formular: C18H21NO4
• Molecular Mass: 315.36364
• Monoisotopic Mass: 315.14705816
• SMILES: N1(C(=O)c2occc2)C(Cc2c(C1)cc(c(c2)OC)OC)(C)C
• Canonical SMILES: COc1cc2CN(C(=O)c3ccco3)C(Cc2cc1OC)(C)C
• InChI: InChI=1S/C18H21NO4/c1-18(2)10-12-8-15(21-3)16(22-4)9-13(12)11-19(18)17(20)14-6-5-7-23-14/h5-9H,10-11H2,1-4H3
• InChIKey: IZFCUYFOLOPCAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(furan-2-carbonyl)-6,7-dimethoxy-3,3-dimethyl-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 2-(furan-2-carbonyl)-6,7-dimethoxy-3,3-dimethyl-1,4-dihydroisoquinoline

Database IDs

• PubChem SID: 164245855
• PubChem CID: 904956

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4776556
• LogD (pH = 7.4): 2.4776556
• Log P: 2.4776556
• Molar Refractivity: 87.2263 cm^3
• Polarizability: 33.15131 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