3-[3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-3-oxopropyl]-7-methoxy-4,8-dimethyl-2H-chromen-2-one

• ChemBase ID: 220102
• Molecular Formular: C26H29NO6
• Molecular Mass: 451.51156
• Monoisotopic Mass: 451.19948765
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC)C)CCC(=O)N1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CCN(Cc2cc1OC)C(=O)CCc1c(=O)oc2c(c1C)ccc(c2C)OC
• InChI: InChI=1S/C26H29NO6/c1-15-19-6-8-21(30-3)16(2)25(19)33-26(29)20(15)7-9-24(28)27-11-10-17-12-22(31-4)23(32-5)13-18(17)14-27/h6,8,12-13H,7,9-11,14H2,1-5H3
• InChIKey: MUTMARAVIKHFAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-3-oxopropyl]-7-methoxy-4,8-dimethyl-2H-chromen-2-one
• IUPAC Traditional name: 3-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-7-methoxy-4,8-dimethylchromen-2-one

Database IDs

• PubChem SID: 164276012
• PubChem CID: 17571954

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.4923785
• LogD (pH = 7.4): 3.492379
• Log P: 3.492379
• Molar Refractivity: 125.0237 cm^3
• Polarizability: 47.988777 Å^3
• Polar Surface Area: 74.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds