(2S,4R)-3,3,9-trimethyl-7-(2-phenylquinoline-4-carbonyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene

• ChemBase ID: 190015
• Molecular Formular: C26H23N3O
• Molecular Mass: 393.48032
• Monoisotopic Mass: 393.18411237
• SMILES: n1(c2c([C@@H]3C([C@@H]3C2)(C)C)c(n1)C)C(=O)c1cc(nc2c1cccc2)c1ccccc1
• Canonical SMILES: Cc1nn(c2c1[C@H]1[C@@H](C2)C1(C)C)C(=O)c1cc(nc2c1cccc2)c1ccccc1
• InChI: InChI=1S/C26H23N3O/c1-15-23-22(14-19-24(23)26(19,2)3)29(28-15)25(30)18-13-21(16-9-5-4-6-10-16)27-20-12-8-7-11-17(18)20/h4-13,19,24H,14H2,1-3H3/t19-,24-/m1/s1
• InChIKey: MZBXMARLFUHJEU-NTKDMRAZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245925
• PubChem CID: 11874106

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.798094
• LogD (pH = 7.4): 4.798103
• Log P: 4.798103
• Molar Refractivity: 117.5936 cm^3
• Polarizability: 47.47425 Å^3
• Polar Surface Area: 47.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds