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

• ChemBase ID: 194474
• Molecular Formular: C23H27NO5
• Molecular Mass: 397.46418
• Monoisotopic Mass: 397.18892297
• SMILES: c12C(N(CCc2cc2c(c1OC)OCO2)C)CC(=O)CCc1ccc(cc1)OC
• Canonical SMILES: COc1c2c(CCN(C2CC(=O)CCc2ccc(cc2)OC)C)cc2c1OCO2
• InChI: InChI=1S/C23H27NO5/c1-24-11-10-16-12-20-22(29-14-28-20)23(27-3)21(16)19(24)13-17(25)7-4-15-5-8-18(26-2)9-6-15/h5-6,8-9,12,19H,4,7,10-11,13-14H2,1-3H3
• InChIKey: DCDZLCQANKRIKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250384
• PubChem CID: 4309114

CALCULATED PROPERTIES

• Acid pKa: 18.272238
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.2035935
• LogD (pH = 7.4): 3.5190482
• Log P: 3.645719
• Molar Refractivity: 109.9318 cm^3
• Polarizability: 42.945114 Å^3
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds