7-methoxy-4-methyl-6-[3-oxo-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propyl]-2H-chromen-2-one

• ChemBase ID: 224564
• Molecular Formular: C23H23NO4
• Molecular Mass: 377.43302
• Monoisotopic Mass: 377.16270822
• SMILES: c12c(c(cc(=O)o1)C)cc(c(c2)OC)CCC(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: COc1cc2oc(=O)cc(c2cc1CCC(=O)N1CCc2c(C1)cccc2)C
• InChI: InChI=1S/C23H23NO4/c1-15-11-23(26)28-21-13-20(27-2)17(12-19(15)21)7-8-22(25)24-10-9-16-5-3-4-6-18(16)14-24/h3-6,11-13H,7-10,14H2,1-2H3
• InChIKey: QFKSEMXNVKATBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-4-methyl-6-[3-oxo-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propyl]-2H-chromen-2-one
• IUPAC Traditional name: 6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-7-methoxy-4-methylchromen-2-one

Database IDs

• PubChem SID: 164280474
• PubChem CID: 52905094

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.412171
• LogD (pH = 7.4): 3.4121711
• Log P: 3.4121711
• Molar Refractivity: 107.7402 cm^3
• Polarizability: 41.170597 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds