(5E)-5-[(3-methoxyphenyl)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: 221106
• Molecular Formular: C25H22N2O4
• Molecular Mass: 414.45318
• Monoisotopic Mass: 414.15795719
• SMILES: c12c(O/C(=C/c3cc(OC)ccc3)/C1=O)c(c1c(c2)CN(CO1)Cc1cnccc1)C
• Canonical SMILES: COc1cccc(c1)/C=C\1/Oc2c(C1=O)cc1c(c2C)OCN(C1)Cc1cccnc1
• InChI: InChI=1S/C25H22N2O4/c1-16-24-19(14-27(15-30-24)13-18-6-4-8-26-12-18)11-21-23(28)22(31-25(16)21)10-17-5-3-7-20(9-17)29-2/h3-12H,13-15H2,1-2H3/b22-10+
• InChIKey: OKLPLJIKGMEQAL-LSHDLFTRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5E)-5-[(3-methoxyphenyl)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-methoxyphenyl)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: 164277016
• PubChem CID: 42507231

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.7762504
• LogD (pH = 7.4): 3.786988
• Log P: 3.7871265
• Molar Refractivity: 118.8528 cm^3
• Polarizability: 45.23861 Å^3
• Polar Surface Area: 60.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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