(2E)-3-(3,4-dimethoxyphenyl)-N-{2,8-dioxo-3,9-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-13-yl}prop-2-enamide

• ChemBase ID: 227904
• Molecular Formular: C23H23N3O5
• Molecular Mass: 421.44582
• Monoisotopic Mass: 421.16377085
• SMILES: C1(=O)N2C(C(=O)Nc3c1cc(NC(=O)/C=C/c1cc(c(cc1)OC)OC)cc3)CCC2
• Canonical SMILES: COc1cc(/C=C/C(=O)Nc2ccc3c(c2)C(=O)N2CCCC2C(=O)N3)ccc1OC
• InChI: InChI=1S/C23H23N3O5/c1-30-19-9-5-14(12-20(19)31-2)6-10-21(27)24-15-7-8-17-16(13-15)23(29)26-11-3-4-18(26)22(28)25-17/h5-10,12-13,18H,3-4,11H2,1-2H3,(H,24,27)(H,25,28)/b10-6+
• InChIKey: QLGVSSNACXYWMG-UXBLZVDNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(3,4-dimethoxyphenyl)-N-{2,8-dioxo-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-trien-13-yl}prop-2-enamide
• IUPAC Traditional name: (2E)-3-(3,4-dimethoxyphenyl)-N-{2,8-dioxo-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-trien-13-yl}prop-2-enamide

Database IDs

• PubChem SID: 164283814
• PubChem CID: 71755023

CALCULATED PROPERTIES

• Acid pKa: 12.079953
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.759831
• LogD (pH = 7.4): 2.7598226
• Log P: 2.7598312
• Molar Refractivity: 118.7256 cm^3
• Polarizability: 43.323666 Å^3
• Polar Surface Area: 96.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds