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

• ChemBase ID: 187925
• Molecular Formular: C19H24N4O4
• Molecular Mass: 372.41826
• Monoisotopic Mass: 372.17975527
• SMILES: c12C(N(CCc2cc2c(c1OC)OCO2)C)C/C(=N/O)/CCn1nccc1
• Canonical SMILES: O/N=C(/CC1N(C)CCc2c1c(OC)c1c(c2)OCO1)\CCn1cccn1
• InChI: InChI=1S/C19H24N4O4/c1-22-8-4-13-10-16-18(27-12-26-16)19(25-2)17(13)15(22)11-14(21-24)5-9-23-7-3-6-20-23/h3,6-7,10,15,24H,4-5,8-9,11-12H2,1-2H3/b21-14+
• InChIKey: QGFSLBRAWVJUHB-KGENOOAVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243835
• PubChem CID: 5905189

CALCULATED PROPERTIES

• Acid pKa: 9.472935
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.2739856
• LogD (pH = 7.4): 1.3954575
• Log P: 1.6694394
• Molar Refractivity: 111.0691 cm^3
• Polarizability: 38.535084 Å^3
• Polar Surface Area: 81.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Rare Derivatives of Natural Compounds