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

• ChemBase ID: 196660
• Molecular Formular: C22H26N2O5
• Molecular Mass: 398.45224
• Monoisotopic Mass: 398.18417194
• SMILES: c12C(N(CCc2cc2c(c1OC)OCO2)C)C/C(=N/O)/Cc1c(OC)cccc1
• Canonical SMILES: O/N=C(\Cc1ccccc1OC)/CC1N(C)CCc2c1c(OC)c1c(c2)OCO1
• InChI: InChI=1S/C22H26N2O5/c1-24-9-8-15-11-19-21(29-13-28-19)22(27-3)20(15)17(24)12-16(23-25)10-14-6-4-5-7-18(14)26-2/h4-7,11,17,25H,8-10,12-13H2,1-3H3/b23-16+
• InChIKey: XVQMWUSTINEBKG-XQNSMLJCSA-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}-3-(2-methoxyphenyl)propan-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}-3-(2-methoxyphenyl)propan-2-ylidene)hydroxylamine

Database IDs

• PubChem SID: 164252570
• PubChem CID: 6157052

CALCULATED PROPERTIES

• Acid pKa: 9.340094
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.0769873
• LogD (pH = 7.4): 2.7326732
• Log P: 2.9748569
• Molar Refractivity: 109.1525 cm^3
• Polarizability: 42.45624 Å^3
• Polar Surface Area: 72.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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