1-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-5-methyl-2,3-dihydro-1H-indole-2,3-dione

• ChemBase ID: 190649
• Molecular Formular: C21H20N2O5
• Molecular Mass: 380.3939
• Monoisotopic Mass: 380.13722175
• SMILES: N1(C2c3c(c4c(cc3CCN2C)OCO4)OC)C(=O)C(=O)c2c1ccc(c2)C
• Canonical SMILES: COc1c2c(CCN(C2N2C(=O)C(=O)c3c2ccc(c3)C)C)cc2c1OCO2
• InChI: InChI=1S/C21H20N2O5/c1-11-4-5-14-13(8-11)17(24)21(25)23(14)20-16-12(6-7-22(20)2)9-15-18(19(16)26-3)28-10-27-15/h4-5,8-9,20H,6-7,10H2,1-3H3
• InChIKey: FKCVFMYETSPMHH-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}-5-methyl-2,3-dihydro-1H-indole-2,3-dione
• IUPAC Traditional name: 1-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-5-methylindole-2,3-dione

Database IDs

• PubChem SID: 164246559
• PubChem CID: 3707580

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.864937
• LogD (pH = 7.4): 2.9029703
• Log P: 2.9034774
• Molar Refractivity: 101.5411 cm^3
• Polarizability: 38.977627 Å^3
• Polar Surface Area: 68.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds