N-(3,4-dimethylphenyl)-4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinoline-5-carboxamide

• ChemBase ID: 203727
• Molecular Formular: C21H24N2O4
• Molecular Mass: 368.42626
• Monoisotopic Mass: 368.17360726
• SMILES: c12c(c3c(cc2CCN(C1C(=O)Nc1cc(c(cc1)C)C)C)OCO3)OC
• Canonical SMILES: COc1c2c(CCN(C2C(=O)Nc2ccc(c(c2)C)C)C)cc2c1OCO2
• InChI: InChI=1S/C21H24N2O4/c1-12-5-6-15(9-13(12)2)22-21(24)18-17-14(7-8-23(18)3)10-16-19(20(17)25-4)27-11-26-16/h5-6,9-10,18H,7-8,11H2,1-4H3,(H,22,24)
• InChIKey: YQDZEQHUQFOGHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dimethylphenyl)-4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinoline-5-carboxamide
• IUPAC Traditional name: N-(3,4-dimethylphenyl)-4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinoline-5-carboxamide

Database IDs

• PubChem SID: 164259637
• PubChem CID: 3798633

CALCULATED PROPERTIES

• Acid pKa: 13.454304
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.0972042
• LogD (pH = 7.4): 3.5604866
• Log P: 3.5711775
• Molar Refractivity: 104.33 cm^3
• Polarizability: 39.5565 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds