9-imino-12-[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile

• ChemBase ID: 189124
• Molecular Formular: C22H24N4O2
• Molecular Mass: 376.45156
• Monoisotopic Mass: 376.18992603
• SMILES: C12(C(C3C(OC1=N)(OC2C1=CC[C@@H](C(=C)C)CC1)CCCC3)(C#N)C#N)C#N
• Canonical SMILES: N#CC12C(=N)OC3(OC1C1=CC[C@H](CC1)C(=C)C)C(C2(C#N)C#N)CCCC3
• InChI: InChI=1S/C22H24N4O2/c1-14(2)15-6-8-16(9-7-15)18-21(13-25)19(26)28-22(27-18)10-4-3-5-17(22)20(21,11-23)12-24/h8,15,17-18,26H,1,3-7,9-10H2,2H3/t15-,17?,18?,21?,22?/m1/s1
• InChIKey: LOISBJJFWMKRLS-FQBKRFOMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-imino-12-[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]-10,11-dioxatricyclo[6.2.2.0^1,^6]dodecane-7,7,8-tricarbonitrile
• IUPAC Traditional name: 9-imino-12-[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]-10,11-dioxatricyclo[6.2.2.0^1,^6]dodecane-7,7,8-tricarbonitrile

Database IDs

• PubChem SID: 164245034
• PubChem CID: 16397257

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.0652761
• LogD (pH = 7.4): 3.1578827
• Log P: 3.159201
• Molar Refractivity: 113.6133 cm^3
• Polarizability: 39.508938 Å^3
• Polar Surface Area: 113.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds