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

• ChemBase ID: 225526
• Molecular Formular: C29H30N2O6
• Molecular Mass: 502.5583
• Monoisotopic Mass: 502.21038669
• SMILES: c1(c(n(c2c1cccc2)C)C)C(=O)COc1c(=O)cc(oc1)CN1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)Cc1occ(c(=O)c1)OCC(=O)c1c(C)n(c2c1cccc2)C
• InChI: InChI=1S/C29H30N2O6/c1-18-29(22-7-5-6-8-23(22)30(18)2)25(33)16-37-28-17-36-21(13-24(28)32)15-31-10-9-19-11-26(34-3)27(35-4)12-20(19)14-31/h5-8,11-13,17H,9-10,14-16H2,1-4H3
• InChIKey: ZVMHFFSZUFJSAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281436
• PubChem CID: 56763716

CALCULATED PROPERTIES

• Acid pKa: 15.838843
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 3.3940363
• LogD (pH = 7.4): 3.5224237
• Log P: 3.5243328
• Molar Refractivity: 143.6269 cm^3
• Polarizability: 54.96106 Å^3
• Polar Surface Area: 79.23 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds