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

• ChemBase ID: 212768
• Molecular Formular: C20H21BrN2O4
• Molecular Mass: 433.29574
• Monoisotopic Mass: 432.06846916
• SMILES: c12C(C/C(=N/O)/c3ccc(cc3)Br)N(CCc2cc2c(c1OC)OCO2)C
• Canonical SMILES: O/N=C(\c1ccc(cc1)Br)/CC1N(C)CCc2c1c(OC)c1c(c2)OCO1
• InChI: InChI=1S/C20H21BrN2O4/c1-23-8-7-13-9-17-19(27-11-26-17)20(25-2)18(13)16(23)10-15(22-24)12-3-5-14(21)6-4-12/h3-6,9,16,24H,7-8,10-11H2,1-2H3/b22-15-
• InChIKey: YYOWXGPJVVRYIL-JCMHNJIXSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268678
• PubChem CID: 9641317

CALCULATED PROPERTIES

• Acid pKa: 6.8945475
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.6206737
• LogD (pH = 7.4): 2.8557873
• Log P: 2.810516
• Molar Refractivity: 105.8562 cm^3
• Polarizability: 40.86443 Å^3
• Polar Surface Area: 63.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds