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

• ChemBase ID: 220421
• Molecular Formular: C22H21NO6
• Molecular Mass: 395.40524
• Monoisotopic Mass: 395.1368874
• SMILES: N1(C(=O)COc2cc3oc(=O)ccc3cc2)Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)COc1ccc2c(c1)oc(=O)cc2
• InChI: InChI=1S/C22H21NO6/c1-26-19-9-15-7-8-23(12-16(15)10-20(19)27-2)21(24)13-28-17-5-3-14-4-6-22(25)29-18(14)11-17/h3-6,9-11H,7-8,12-13H2,1-2H3
• InChIKey: ICONYMFCYPZFLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276331
• PubChem CID: 8151164

CALCULATED PROPERTIES

• Acid pKa: 16.539906
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.1931002
• LogD (pH = 7.4): 2.1931002
• Log P: 2.1931002
• Molar Refractivity: 106.5606 cm^3
• Polarizability: 40.71524 Å^3
• Polar Surface Area: 74.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds