6,7-dimethoxy-1-methylidene-2-(1-phenylcyclopropanecarbonyl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 211570
• Molecular Formular: C22H23NO3
• Molecular Mass: 349.42292
• Monoisotopic Mass: 349.1677936
• SMILES: N1(C(=O)C2(CC2)c2ccccc2)C(=C)c2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2c(cc1OC)CCN(C2=C)C(=O)C1(CC1)c1ccccc1
• InChI: InChI=1S/C22H23NO3/c1-15-18-14-20(26-3)19(25-2)13-16(18)9-12-23(15)21(24)22(10-11-22)17-7-5-4-6-8-17/h4-8,13-14H,1,9-12H2,2-3H3
• InChIKey: ZUTIYHVRFADPHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267480
• PubChem CID: 4838636

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5559032
• LogD (pH = 7.4): 3.5559032
• Log P: 3.5559032
• Molar Refractivity: 101.8658 cm^3
• Polarizability: 39.267754 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds