(1S,9S)-11-[2-(4-methoxyphenyl)quinoline-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 219633
• Molecular Formular: C28H25N3O3
• Molecular Mass: 451.5164
• Monoisotopic Mass: 451.18959168
• SMILES: n12c([C@@H]3CN(C(=O)c4cc(nc5c4cccc5)c4ccc(cc4)OC)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: COc1ccc(cc1)c1nc2ccccc2c(c1)C(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C28H25N3O3/c1-34-21-11-9-19(10-12-21)25-14-23(22-5-2-3-6-24(22)29-25)28(33)30-15-18-13-20(17-30)26-7-4-8-27(32)31(26)16-18/h2-12,14,18,20H,13,15-17H2,1H3
• InChIKey: GSYMHQJVPSUSRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9S)-11-[2-(4-methoxyphenyl)quinoline-4-carbonyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1S,9S)-11-[2-(4-methoxyphenyl)quinoline-4-carbonyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164275543
• PubChem CID: 16409527

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2170765
• LogD (pH = 7.4): 3.217319
• Log P: 3.217322
• Molar Refractivity: 132.3134 cm^3
• Polarizability: 52.077484 Å^3
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds