9-{6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl}-12-imino-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile

• ChemBase ID: 218538
• Molecular Formular: C22H24N4O2
• Molecular Mass: 376.45156
• Monoisotopic Mass: 376.18992603
• SMILES: C12(C(C3C(OC1=N)(OC2C1=CCC2C(C1C2)(C)C)CCCC3)(C#N)C#N)C#N
• Canonical SMILES: N#CC12C(=N)OC3(OC1C1=CCC4CC1C4(C)C)C(C2(C#N)C#N)CCCC3
• InChI: InChI=1S/C22H24N4O2/c1-19(2)13-6-7-14(15(19)9-13)17-21(12-25)18(26)28-22(27-17)8-4-3-5-16(22)20(21,10-23)11-24/h7,13,15-17,26H,3-6,8-9H2,1-2H3
• InChIKey: QKOHRCZMOIYJBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-{6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl}-12-imino-10,11-dioxatricyclo[6.2.2.0^1,^6]dodecane-7,7,8-tricarbonitrile
• IUPAC Traditional name: 9-{6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl}-12-imino-10,11-dioxatricyclo[6.2.2.0^1,^6]dodecane-7,7,8-tricarbonitrile

Database IDs

• PubChem SID: 164274448
• PubChem CID: 3354490

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6564465
• LogD (pH = 7.4): 2.7398753
• Log P: 2.7410495
• Molar Refractivity: 111.8553 cm^3
• Polarizability: 39.033913 Å^3
• Polar Surface Area: 113.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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