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-methylacetamide

• ChemBase ID: 199070
• Molecular Formular: C27H29N3O7
• Molecular Mass: 507.53506
• Monoisotopic Mass: 507.20055028
• SMILES: N1(C(=O)/C(=C\c2c(c3c(cc2CCN(C(=O)C)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)C)C)cc2c1OCO2
• InChI: InChI=1S/C27H29N3O7/c1-14-9-15(2)22(16(3)10-14)30-26(33)20(25(32)28-27(30)34)12-19-18(7-8-29(5)17(4)31)11-21-24(23(19)35-6)37-13-36-21/h9-12H,7-8,13H2,1-6H3,(H,28,32,34)/b20-12-
• InChIKey: OXJLXKGNKOTTCB-NDENLUEZSA-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-methylacetamide
• 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-methylacetamide

Database IDs

• PubChem SID: 164254980
• PubChem CID: 1754157

CALCULATED PROPERTIES

• Acid pKa: 7.5603957
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 3.1240962
• LogD (pH = 7.4): 2.903031
• Log P: 3.1278167
• Molar Refractivity: 135.7181 cm^3
• Polarizability: 51.465145 Å^3
• Polar Surface Area: 114.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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