ethyl 15-ethyl-1,11-diazapentacyclo[9.6.2.0^{2,7}.0^{8,18}.0^{15,19}]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate

• ChemBase ID: 105188
• Molecular Formular: C22H26N2O2
• Molecular Mass: 350.45404
• Monoisotopic Mass: 350.19942808
• SMILES: CCOC(=O)C1=CC2(CC)CCCN3CCc4c(C23)n1c1c4cccc1
• Canonical SMILES: CCOC(=O)C1=CC2(CC)CCCN3C2c2n1c1ccccc1c2CC3
• InChI: InChI=1S/C22H26N2O2/c1-3-22-11-7-12-23-13-10-16-15-8-5-6-9-17(15)24(19(16)20(22)23)18(14-22)21(25)26-4-2/h5-6,8-9,14,20H,3-4,7,10-13H2,1-2H3
• InChIKey: DDNCQMVWWZOMLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 15-ethyl-1,11-diazapentacyclo[9.6.2.0^{2,7}.0^{8,18}.0^{15,19}]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate
• IUPAC Traditional name: ethyl 15-ethyl-1,11-diazapentacyclo[9.6.2.0^{2,7}.0^{8,18}.0^{15,19}]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate
• Synonyms: VINPOCETINE

Database IDs

• CAS Number: 42971-09-5
• EC Number: 256-028-0
• PubChem SID: 162092019
• PubChem CID: 5673

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3386369
• LogD (pH = 7.4): 3.843793
• Log P: 4.0670204
• Molar Refractivity: 104.2384 cm^3
• Polarizability: 41.198402 Å^3
• Polar Surface Area: 34.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: JW4792000
• European Hazard Symbols: Harmful (Xn)
• Risk Statements: R:22
• Safety Statements: S:36/37/39

Product Information

• Purity: 98%

DETAILS

MP Biomedicals - 02159008

Purity: 98%
Specific Ca^2+ -calmodulin-dependent phosphodiesterase inhibitor.

REFERENCES

• Ahn, H.S., et al., Biochem. Pharmacol. , 38 : 33331, (1989).
• Hagiwara, M., et al., Biochem. Pharmacol. , 33 : 453, (1984).