N-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}-3-phenylpropanamide

• ChemBase ID: 222470
• Molecular Formular: C21H24N2O4
• Molecular Mass: 368.42626
• Monoisotopic Mass: 368.17360726
• SMILES: c12c(c(c3c(c1OC)OCO3)NC(=O)CCc1ccccc1)CCN(C2)C
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)NC(=O)CCc1ccccc1
• InChI: InChI=1S/C21H24N2O4/c1-23-11-10-15-16(12-23)19(25-2)21-20(26-13-27-21)18(15)22-17(24)9-8-14-6-4-3-5-7-14/h3-7H,8-13H2,1-2H3,(H,22,24)
• InChIKey: MWLQWYYNLZLYDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}-3-phenylpropanamide
• IUPAC Traditional name: N-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}-3-phenylpropanamide

Database IDs

• PubChem SID: 164278380
• PubChem CID: 39378128

CALCULATED PROPERTIES

• Acid pKa: 12.409859
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7021208
• LogD (pH = 7.4): 2.8558981
• Log P: 2.936712
• Molar Refractivity: 104.3263 cm^3
• Polarizability: 39.711376 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds