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

• ChemBase ID: 220945
• Molecular Formular: C23H23NO5
• Molecular Mass: 393.43242
• Monoisotopic Mass: 393.15762284
• SMILES: c12c(O/C(=C/c3cc(c(cc3)OC)OC)/C1=O)c(c1c(c2)CN(C2CC2)CO1)C
• Canonical SMILES: COc1cc(ccc1OC)/C=C\1/Oc2c(C1=O)cc1c(c2C)OCN(C1)C1CC1
• InChI: InChI=1S/C23H23NO5/c1-13-22-15(11-24(12-28-22)16-5-6-16)10-17-21(25)20(29-23(13)17)9-14-4-7-18(26-2)19(8-14)27-3/h4,7-10,16H,5-6,11-12H2,1-3H3/b20-9+
• InChIKey: RYRKAFQPDPGELV-AWQFTUOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276855
• PubChem CID: 42507049

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.5804107
• LogD (pH = 7.4): 3.58812
• Log P: 3.5882192
• Molar Refractivity: 110.0715 cm^3
• Polarizability: 42.02413 Å^3
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds