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

• ChemBase ID: 222236
• Molecular Formular: C18H23N3O5
• Molecular Mass: 361.39232
• Monoisotopic Mass: 361.16377085
• SMILES: c12c(c(c3c(c1OC)OCO3)NC(=O)CN1C(=O)CCC1)CCN(C2)C
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)NC(=O)CN1CCCC1=O
• InChI: InChI=1S/C18H23N3O5/c1-20-7-5-11-12(8-20)16(24-2)18-17(25-10-26-18)15(11)19-13(22)9-21-6-3-4-14(21)23/h3-10H2,1-2H3,(H,19,22)
• InChIKey: BQJBZHQBOWCZCT-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}-2-(2-oxopyrrolidin-1-yl)acetamide
• IUPAC Traditional name: N-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}-2-(2-oxopyrrolidin-1-yl)acetamide

Database IDs

• PubChem SID: 164278146
• PubChem CID: 39377832

CALCULATED PROPERTIES

• Acid pKa: 11.941515
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.2300323
• LogD (pH = 7.4): -0.077376805
• Log P: 0.0031994486
• Molar Refractivity: 95.5989 cm^3
• Polarizability: 36.197975 Å^3
• Polar Surface Area: 80.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds