3,3,9-trimethyl-7-(4-{3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-7-carbonyl}benzoyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene

• ChemBase ID: 192546
• Molecular Formular: C28H30N4O2
• Molecular Mass: 454.5634
• Monoisotopic Mass: 454.23687622
• SMILES: n1(c2c(C3C(C3C2)(C)C)c(n1)C)C(=O)c1ccc(C(=O)n2c3c(C4C(C4C3)(C)C)c(n2)C)cc1
• Canonical SMILES: Cc1nn(c2c1C1C(C2)C1(C)C)C(=O)c1ccc(cc1)C(=O)n1nc(c2c1CC1C2C1(C)C)C
• InChI: InChI=1S/C28H30N4O2/c1-13-21-19(11-17-23(21)27(17,3)4)31(29-13)25(33)15-7-9-16(10-8-15)26(34)32-20-12-18-24(28(18,5)6)22(20)14(2)30-32/h7-10,17-18,23-24H,11-12H2,1-6H3
• InChIKey: QOIMDXLYFYAJRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,9-trimethyl-7-(4-{3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.0^2,^4]nona-1(6),8-diene-7-carbonyl}benzoyl)-7,8-diazatricyclo[4.3.0.0^2,^4]nona-1(6),8-diene
• IUPAC Traditional name: 3,3,9-trimethyl-7-(4-{3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.0^2,^4]nona-1(6),8-diene-7-carbonyl}benzoyl)-7,8-diazatricyclo[4.3.0.0^2,^4]nona-1(6),8-diene

Database IDs

• PubChem SID: 164248456
• PubChem CID: 3295885

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2414954
• LogD (pH = 7.4): 3.2414992
• Log P: 3.2414994
• Molar Refractivity: 131.7582 cm^3
• Polarizability: 49.266495 Å^3
• Polar Surface Area: 69.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds