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

• ChemBase ID: 119880
• Molecular Formular: C12H15NO3
• Molecular Mass: 221.2524
• Monoisotopic Mass: 221.10519335
• SMILES: c12c(c3c(cc1CCN(C2)C)OCO3)OC
• Canonical SMILES: COc1c2CN(C)CCc2cc2c1OCO2
• InChI: InChI=1S/C12H15NO3/c1-13-4-3-8-5-10-12(16-7-15-10)11(14-2)9(8)6-13/h5H,3-4,6-7H2,1-2H3
• InChIKey: XXANNZJIZQTCBP-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
• IUPAC Traditional name: hydrocotarnine
• Synonyms: 4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline

Database IDs

• PubChem SID: 162108016
• PubChem CID: 3646

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.21094649
• LogD (pH = 7.4): 1.2346488
• Log P: 1.4200933
• Molar Refractivity: 60.1404 cm^3
• Polarizability: 23.400034 Å^3
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds