2-cyclobutanecarbonyl-6,7-dimethoxy-1-methylidene-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 212550
• Molecular Formular: C17H21NO3
• Molecular Mass: 287.35354
• Monoisotopic Mass: 287.15214354
• SMILES: N1(C(=C)c2c(cc(c(c2)OC)OC)CC1)C(=O)C1CCC1
• Canonical SMILES: COc1cc2c(cc1OC)CCN(C2=C)C(=O)C1CCC1
• InChI: InChI=1S/C17H21NO3/c1-11-14-10-16(21-3)15(20-2)9-13(14)7-8-18(11)17(19)12-5-4-6-12/h9-10,12H,1,4-8H2,2-3H3
• InChIKey: MOJHHYSZVPVXRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclobutanecarbonyl-6,7-dimethoxy-1-methylidene-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 2-cyclobutanecarbonyl-6,7-dimethoxy-1-methylidene-3,4-dihydroisoquinoline

Database IDs

• PubChem SID: 164268460
• PubChem CID: 4965198

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3106537
• LogD (pH = 7.4): 2.3106537
• Log P: 2.3106537
• Molar Refractivity: 81.8708 cm^3
• Polarizability: 31.513258 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds