8,8-bis(pyridin-4-ylmethyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene

• ChemBase ID: 129454
• Molecular Formular: C23H18N4
• Molecular Mass: 350.41582
• Monoisotopic Mass: 350.1531466
• SMILES: c1cnccc1CC1(Cc2ccncc2)c2cccnc2c2c1cccn2
• Canonical SMILES: n1ccc(cc1)CC1(Cc2ccncc2)c2cccnc2c2c1cccn2
• InChI: InChI=1S/C23H18N4/c1-3-19-21(26-9-1)22-20(4-2-10-27-22)23(19,15-17-5-11-24-12-6-17)16-18-7-13-25-14-8-18/h1-14H,15-16H2
• InChIKey: FJYRSJDIZKTXKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8,8-bis(pyridin-4-ylmethyl)-3,13-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6,10,12-hexaene
• IUPAC Traditional name: sibopirdine
• Synonyms: Sibopirdine

Database IDs

• CAS Number: 139781-09-2
• PubChem SID: 162223748
• PubChem CID: 195376; 9929210
• KEGG ID: D05833
• Unique Ingredient Identifier: 7IKM67CSEQ
• Wikipedia Title: Sibopirdine

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8945687
• LogD (pH = 7.4): 3.3748643
• Log P: 3.3838418
• Molar Refractivity: 114.4119 cm^3
• Polarizability: 41.508938 Å^3
• Polar Surface Area: 51.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Legal Status: Unscheduled