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

• ChemBase ID: 212647
• Molecular Formular: C19H19NO3
• Molecular Mass: 309.35906
• Monoisotopic Mass: 309.13649347
• SMILES: N1(C(=C)c2c(cc(c(c2)OC)OC)CC1)C(=O)c1ccccc1
• Canonical SMILES: COc1cc2c(cc1OC)CCN(C2=C)C(=O)c1ccccc1
• InChI: InChI=1S/C19H19NO3/c1-13-16-12-18(23-3)17(22-2)11-15(16)9-10-20(13)19(21)14-7-5-4-6-8-14/h4-8,11-12H,1,9-10H2,2-3H3
• InChIKey: HSVKFSXHPUJBLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268557
• PubChem CID: 624400

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.940463
• LogD (pH = 7.4): 2.940463
• Log P: 2.940463
• Molar Refractivity: 90.5411 cm^3
• Polarizability: 34.25143 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