(2E)-3-(2,4-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: 227381
• Molecular Formular: C23H23N3O5
• Molecular Mass: 421.44582
• Monoisotopic Mass: 421.16377085
• SMILES: C1(=O)N2C(C(=O)Nc3c1cc(NC(=O)/C=C/c1c(cc(cc1)OC)OC)cc3)CCC2
• Canonical SMILES: COc1cc(OC)ccc1/C=C/C(=O)Nc1ccc2c(c1)C(=O)N1CCCC1C(=O)N2
• InChI: InChI=1S/C23H23N3O5/c1-30-16-8-5-14(20(13-16)31-2)6-10-21(27)24-15-7-9-18-17(12-15)23(29)26-11-3-4-19(26)22(28)25-18/h5-10,12-13,19H,3-4,11H2,1-2H3,(H,24,27)(H,25,28)/b10-6+
• InChIKey: ZEVWTLXHZCJOMW-UXBLZVDNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(2,4-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-(2,4-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: 164283291
• PubChem CID: 71754511

CALCULATED PROPERTIES

• Acid pKa: 12.079933
• 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: 43.323624 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