4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinoline-5-carbonitrile

• ChemBase ID: 220796
• Molecular Formular: C13H14N2O3
• Molecular Mass: 246.26186
• Monoisotopic Mass: 246.10044232
• SMILES: c12c(c3c(cc1CCN(C2C#N)C)OCO3)OC
• Canonical SMILES: N#CC1N(C)CCc2c1c(OC)c1c(c2)OCO1
• InChI: InChI=1S/C13H14N2O3/c1-15-4-3-8-5-10-12(18-7-17-10)13(16-2)11(8)9(15)6-14/h5,9H,3-4,7H2,1-2H3
• InChIKey: PVEZNNIDZPMXLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinoline-5-carbonitrile
• IUPAC Traditional name: 4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinoline-5-carbonitrile

Database IDs

• PubChem SID: 164276706
• PubChem CID: 42648669

CALCULATED PROPERTIES

• Acid pKa: 13.898924
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.1633797
• LogD (pH = 7.4): 1.1679233
• Log P: 1.1679817
• Molar Refractivity: 64.9496 cm^3
• Polarizability: 25.101662 Å^3
• Polar Surface Area: 54.72 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds