2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-5-(3,3-dimethyl-2-oxobutoxy)-4H-pyran-4-one

• ChemBase ID: 223079
• Molecular Formular: C23H29NO6
• Molecular Mass: 415.47946
• Monoisotopic Mass: 415.19948765
• SMILES: c1(c(=O)cc(oc1)CN1Cc2c(cc(c(c2)OC)OC)CC1)OCC(=O)C(C)(C)C
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)Cc1occ(c(=O)c1)OCC(=O)C(C)(C)C
• InChI: InChI=1S/C23H29NO6/c1-23(2,3)22(26)14-30-21-13-29-17(10-18(21)25)12-24-7-6-15-8-19(27-4)20(28-5)9-16(15)11-24/h8-10,13H,6-7,11-12,14H2,1-5H3
• InChIKey: JUFWAAUDORMALR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-5-(3,3-dimethyl-2-oxobutoxy)-4H-pyran-4-one
• IUPAC Traditional name: 2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-(3,3-dimethyl-2-oxobutoxy)pyran-4-one

Database IDs

• PubChem SID: 164278989
• PubChem CID: 45490678

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 3.2469597
• LogD (pH = 7.4): 3.3753471
• Log P: 3.3772562
• Molar Refractivity: 115.9304 cm^3
• Polarizability: 44.040062 Å^3
• Polar Surface Area: 74.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds