bis({3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl})ethane-1,2-dione

• ChemBase ID: 200945
• Molecular Formular: C22H26N4O2
• Molecular Mass: 378.46744
• Monoisotopic Mass: 378.20557609
• SMILES: n1(C(=O)C(=O)n2c3c(C4C(C4C3)(C)C)c(n2)C)c2c(C3C(C3C2)(C)C)c(n1)C
• Canonical SMILES: Cc1nn(c2c1C1C(C2)C1(C)C)C(=O)C(=O)n1nc(c2c1CC1C2C1(C)C)C
• InChI: InChI=1S/C22H26N4O2/c1-9-15-13(7-11-17(15)21(11,3)4)25(23-9)19(27)20(28)26-14-8-12-18(22(12,5)6)16(14)10(2)24-26/h11-12,17-18H,7-8H2,1-6H3
• InChIKey: XCBJTLRZRCGLOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis({3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.0^2,^4]nona-1(6),8-dien-7-yl})ethane-1,2-dione
• IUPAC Traditional name: bis({3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.0^2,^4]nona-1(6),8-dien-7-yl})ethane-1,2-dione

Database IDs

• PubChem SID: 164256855
• PubChem CID: 5124213

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6893324
• LogD (pH = 7.4): 1.6893361
• Log P: 1.6893362
• Molar Refractivity: 105.6264 cm^3
• Polarizability: 39.74793 Å^3
• Polar Surface Area: 69.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds