(5Z)-5-[(2-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: 220772
• Molecular Formular: C25H22N2O4
• Molecular Mass: 414.45318
• Monoisotopic Mass: 414.15795719
• SMILES: c12c(O/C(=C\c3c(OC)cccc3)/C1=O)c(c1c(c2)CN(CO1)Cc1cnccc1)C
• Canonical SMILES: COc1ccccc1/C=C/1\Oc2c(C1=O)cc1c(c2C)OCN(C1)Cc1cccnc1
• InChI: InChI=1S/C25H22N2O4/c1-16-24-19(14-27(15-30-24)13-17-6-5-9-26-12-17)10-20-23(28)22(31-25(16)20)11-18-7-3-4-8-21(18)29-2/h3-12H,13-15H2,1-2H3/b22-11-
• InChIKey: SOGVVGLKOCARDX-JJFYIABZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5Z)-5-[(2-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: (5Z)-5-[(2-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: 164276682
• PubChem CID: 42506822

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.7762506
• LogD (pH = 7.4): 3.786988
• Log P: 3.7871265
• Molar Refractivity: 118.8528 cm^3
• Polarizability: 45.24016 Å^3
• Polar Surface Area: 60.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds