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

• ChemBase ID: 198891
• Molecular Formular: C22H26N2O5
• Molecular Mass: 398.45224
• Monoisotopic Mass: 398.18417194
• SMILES: c12C(N(CCc2cc2c(c1OC)OCO2)C)C/C(=N\O)/Cc1ccc(cc1)OC
• Canonical SMILES: O/N=C(\CC1N(C)CCc2c1c(OC)c1c(c2)OCO1)/Cc1ccc(cc1)OC
• InChI: InChI=1S/C22H26N2O5/c1-24-9-8-15-11-19-21(29-13-28-19)22(27-3)20(15)18(24)12-16(23-25)10-14-4-6-17(26-2)7-5-14/h4-7,11,18,25H,8-10,12-13H2,1-3H3/b23-16-
• InChIKey: URHNFWAQTJNDJE-KQWNVCNZSA-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-(4-methoxyphenyl)propan-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-(4-methoxyphenyl)propan-2-ylidene)hydroxylamine

Database IDs

• PubChem SID: 164254801
• PubChem CID: 9629359

CALCULATED PROPERTIES

• Acid pKa: 9.397223
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.99437183
• LogD (pH = 7.4): 2.6768017
• Log P: 2.9582763
• Molar Refractivity: 109.1525 cm^3
• Polarizability: 42.456062 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