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

• ChemBase ID: 187841
• Molecular Formular: C17H24N2O4
• Molecular Mass: 320.38346
• Monoisotopic Mass: 320.17360726
• SMILES: c12C(C/C(=N/O)/C(C)C)N(CCc2cc2c(c1OC)OCO2)C
• Canonical SMILES: O/N=C(\C(C)C)/CC1N(C)CCc2c1c(OC)c1c(c2)OCO1
• InChI: InChI=1S/C17H24N2O4/c1-10(2)12(18-20)8-13-15-11(5-6-19(13)3)7-14-16(17(15)21-4)23-9-22-14/h7,10,13,20H,5-6,8-9H2,1-4H3/b18-12-
• InChIKey: BHPDYVGPUBMBRA-PDGQHHTCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-N-(1-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-3-methylbutan-2-ylidene)hydroxylamine
• IUPAC Traditional name: (Z)-N-(1-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-3-methylbutan-2-ylidene)hydroxylamine

Database IDs

• PubChem SID: 164243751
• PubChem CID: 9634280

CALCULATED PROPERTIES

• Acid pKa: 9.835742
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.4666362
• LogD (pH = 7.4): 2.1920145
• Log P: 2.777484
• Molar Refractivity: 87.1688 cm^3
• Polarizability: 34.03417 Å^3
• Polar Surface Area: 63.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds