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

• ChemBase ID: 212982
• Molecular Formular: C20H21NO3
• Molecular Mass: 323.38564
• Monoisotopic Mass: 323.15214354
• SMILES: N1(C(=C)c2c(cc(c(c2)OC)OC)CC1)C(=O)c1cc(ccc1)C
• Canonical SMILES: COc1cc2c(cc1OC)CCN(C2=C)C(=O)c1cccc(c1)C
• InChI: InChI=1S/C20H21NO3/c1-13-6-5-7-16(10-13)20(22)21-9-8-15-11-18(23-3)19(24-4)12-17(15)14(21)2/h5-7,10-12H,2,8-9H2,1,3-4H3
• InChIKey: DHRNXCCIQKBIGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268892
• PubChem CID: 4966349

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4538846
• LogD (pH = 7.4): 3.4538846
• Log P: 3.4538846
• Molar Refractivity: 95.5823 cm^3
• Polarizability: 36.01646 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