N-[2-(7-methoxy-6-{[(5Z)-2,4,6-trioxo-1-(2,4,6-trimethylphenyl)-1,3-diazinan-5-ylidene]methyl}-2H-1,3-benzodioxol-5-yl)ethyl]-N-methylbenzamide

• ChemBase ID: 190420
• Molecular Formular: C32H31N3O7
• Molecular Mass: 569.60444
• Monoisotopic Mass: 569.21620035
• SMILES: N1(C(=O)/C(=C\c2c(c3c(cc2CCN(C(=O)c2ccccc2)C)OCO3)OC)/C(=O)NC1=O)c1c(cc(cc1C)C)C
• Canonical SMILES: COc1c(/C=C\2/C(=O)NC(=O)N(C2=O)c2c(C)cc(cc2C)C)c(CCN(C(=O)c2ccccc2)C)cc2c1OCO2
• InChI: InChI=1S/C32H31N3O7/c1-18-13-19(2)26(20(3)14-18)35-31(38)24(29(36)33-32(35)39)16-23-22(15-25-28(27(23)40-5)42-17-41-25)11-12-34(4)30(37)21-9-7-6-8-10-21/h6-10,13-16H,11-12,17H2,1-5H3,(H,33,36,39)/b24-16-
• InChIKey: MLRJRMGAKHVCDL-JLPGSUDCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(7-methoxy-6-{[(5Z)-2,4,6-trioxo-1-(2,4,6-trimethylphenyl)-1,3-diazinan-5-ylidene]methyl}-2H-1,3-benzodioxol-5-yl)ethyl]-N-methylbenzamide
• IUPAC Traditional name: N-[2-(7-methoxy-6-{[(5Z)-2,4,6-trioxo-1-(2,4,6-trimethylphenyl)-1,3-diazinan-5-ylidene]methyl}-2H-1,3-benzodioxol-5-yl)ethyl]-N-methylbenzamide

Database IDs

• PubChem SID: 164246330
• PubChem CID: 1745315

CALCULATED PROPERTIES

• Acid pKa: 7.5603957
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 4.9782705
• LogD (pH = 7.4): 4.7572055
• Log P: 4.9819913
• Molar Refractivity: 156.3886 cm^3
• Polarizability: 58.9663 Å^3
• Polar Surface Area: 114.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: 2 Isomers (1:1)
• Classification: Derivatives & analogs of Natural Compounds