(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2-methyl-11-(pyridin-3-ylmethyl)-4,13-dioxa-11-azatricyclo[7.4.0.03,7]trideca-1,3(7),8-trien-6-one

• ChemBase ID: 221260
• Molecular Formular: C26H24N2O5
• Molecular Mass: 444.47916
• Monoisotopic Mass: 444.16852188
• SMILES: c12c(O/C(=C/c3cc(c(cc3)OC)OC)/C1=O)c(c1c(c2)CN(CO1)Cc1cnccc1)C
• Canonical SMILES: COc1cc(ccc1OC)/C=C\1/Oc2c(C1=O)cc1c(c2C)OCN(C1)Cc1cccnc1
• InChI: InChI=1S/C26H24N2O5/c1-16-25-19(14-28(15-32-25)13-18-5-4-8-27-12-18)11-20-24(29)23(33-26(16)20)10-17-6-7-21(30-2)22(9-17)31-3/h4-12H,13-15H2,1-3H3/b23-10+
• InChIKey: CFAWGUBKWHHEPK-AUEPDCJTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2-methyl-11-(pyridin-3-ylmethyl)-4,13-dioxa-11-azatricyclo[7.4.0.0^3,^7]trideca-1,3(7),8-trien-6-one
• IUPAC Traditional name: (5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2-methyl-11-(pyridin-3-ylmethyl)-4,13-dioxa-11-azatricyclo[7.4.0.0^3,^7]trideca-1,3(7),8-trien-6-one

Database IDs

• PubChem SID: 164277170
• PubChem CID: 42507412

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 3.618579
• LogD (pH = 7.4): 3.6293168
• Log P: 3.6294553
• Molar Refractivity: 125.316 cm^3
• Polarizability: 47.758953 Å^3
• Polar Surface Area: 70.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds