7-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-oxoethoxy]-8-methyl-4-phenyl-2H-chromen-2-one

• ChemBase ID: 220298
• Molecular Formular: C29H27NO6
• Molecular Mass: 485.52778
• Monoisotopic Mass: 485.18383759
• SMILES: c12c(c(cc(=O)o1)c1ccccc1)ccc(c2C)OCC(=O)N1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)COc1ccc2c(c1C)oc(=O)cc2c1ccccc1
• InChI: InChI=1S/C29H27NO6/c1-18-24(10-9-22-23(15-28(32)36-29(18)22)19-7-5-4-6-8-19)35-17-27(31)30-12-11-20-13-25(33-2)26(34-3)14-21(20)16-30/h4-10,13-15H,11-12,16-17H2,1-3H3
• InChIKey: DBPQVRCHOIWWME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-oxoethoxy]-8-methyl-4-phenyl-2H-chromen-2-one
• IUPAC Traditional name: 7-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-8-methyl-4-phenylchromen-2-one

Database IDs

• PubChem SID: 164276208
• PubChem CID: 17572120

CALCULATED PROPERTIES

• Acid pKa: 16.539446
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.1397204
• LogD (pH = 7.4): 4.1397204
• Log P: 4.1397204
• Molar Refractivity: 145.1545 cm^3
• Polarizability: 52.039597 Å^3
• Polar Surface Area: 74.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds