5-hydroxy-2,2-dimethyl-7-[2-oxo-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethoxy]-3,4-dihydro-2H-1-benzopyran-4-one

• ChemBase ID: 219082
• Molecular Formular: C22H23NO5
• Molecular Mass: 381.42172
• Monoisotopic Mass: 381.15762284
• SMILES: c12C(=O)CC(Oc1cc(cc2O)OCC(=O)N1Cc2c(CC1)cccc2)(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)COc1cc(O)c2c(c1)OC(CC2=O)(C)C
• InChI: InChI=1S/C22H23NO5/c1-22(2)11-18(25)21-17(24)9-16(10-19(21)28-22)27-13-20(26)23-8-7-14-5-3-4-6-15(14)12-23/h3-6,9-10,24H,7-8,11-13H2,1-2H3
• InChIKey: FUFRDLDDQQYQBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-2,2-dimethyl-7-[2-oxo-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethoxy]-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: 7-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-5-hydroxy-2,2-dimethyl-3H-1-benzopyran-4-one

Database IDs

• PubChem SID: 164274992
• PubChem CID: 16409001

CALCULATED PROPERTIES

• Acid pKa: 9.876396
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.0802152
• LogD (pH = 7.4): 3.0787973
• Log P: 3.0802333
• Molar Refractivity: 104.1878 cm^3
• Polarizability: 40.10969 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds