4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-3-[3-oxo-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propyl]-2H-chromen-2-one

• ChemBase ID: 224668
• Molecular Formular: C26H27NO4
• Molecular Mass: 417.49688
• Monoisotopic Mass: 417.19400835
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)CCC(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: CC(=C)COc1ccc2c(c1)oc(=O)c(c2C)CCC(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C26H27NO4/c1-17(2)16-30-21-8-9-22-18(3)23(26(29)31-24(22)14-21)10-11-25(28)27-13-12-19-6-4-5-7-20(19)15-27/h4-9,14H,1,10-13,15-16H2,2-3H3
• InChIKey: GVIAGVPFNGRRFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280578
• PubChem CID: 52905187

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.268911
• LogD (pH = 7.4): 4.2689114
• Log P: 4.2689114
• Molar Refractivity: 120.5008 cm^3
• Polarizability: 46.457897 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds