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

• ChemBase ID: 219527
• Molecular Formular: C18H26N2O4
• Molecular Mass: 334.41004
• Monoisotopic Mass: 334.18925732
• SMILES: c12c(c(c3c(c1OC)OCO3)CNC(=O)CC(C)C)CCN(C2)C
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)CNC(=O)CC(C)C
• InChI: InChI=1S/C18H26N2O4/c1-11(2)7-15(21)19-8-13-12-5-6-20(3)9-14(12)16(22-4)18-17(13)23-10-24-18/h11H,5-10H2,1-4H3,(H,19,21)
• InChIKey: OMPRCRDPXCCWRY-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}methyl)-3-methylbutanamide
• IUPAC Traditional name: N-({4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}methyl)-3-methylbutanamide

Database IDs

• PubChem SID: 164275437
• PubChem CID: 16409429

CALCULATED PROPERTIES

• Acid pKa: 15.201506
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.21078877
• LogD (pH = 7.4): 1.6270577
• Log P: 1.796832
• Molar Refractivity: 91.8341 cm^3
• Polarizability: 35.660812 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds