1,3-bis({4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl})propan-2-one

• ChemBase ID: 190108
• Molecular Formular: C27H32N2O7
• Molecular Mass: 496.55218
• Monoisotopic Mass: 496.22095137
• SMILES: c12C(N(CCc2cc2c(c1OC)OCO2)C)CC(=O)CC1c2c(c3c(cc2CCN1C)OCO3)OC
• Canonical SMILES: COc1c2c(CCN(C2CC(=O)CC2N(C)CCc3c2c(OC)c2c(c3)OCO2)C)cc2c1OCO2
• InChI: InChI=1S/C27H32N2O7/c1-28-7-5-15-9-20-24(35-13-33-20)26(31-3)22(15)18(28)11-17(30)12-19-23-16(6-8-29(19)2)10-21-25(27(23)32-4)36-14-34-21/h9-10,18-19H,5-8,11-14H2,1-4H3
• InChIKey: BQUMOXZORNFUAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis({4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl})propan-2-one
• IUPAC Traditional name: 1,3-bis({4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl})propan-2-one

Database IDs

• PubChem SID: 164246018
• PubChem CID: 3746487

CALCULATED PROPERTIES

• Acid pKa: 17.37638
• H Acceptors: 9
• H Donor: 0
• LogD (pH = 5.5): 0.4519093
• LogD (pH = 7.4): 2.739574
• Log P: 2.942684
• Molar Refractivity: 132.0966 cm^3
• Polarizability: 51.68688 Å^3
• Polar Surface Area: 78.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Eritro/Treo (4:1)
• Classification: Derivatives & analogs of Natural Compounds