(1S,9R)-11-{2-[3-hydroxy-4-(4-phenyl-1H-pyrazol-3-yl)phenoxy]ethyl}-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 217329
• Molecular Formular: C28H28N4O3
• Molecular Mass: 468.54692
• Monoisotopic Mass: 468.21614078
• SMILES: n12c([C@@H]3CN(C[C@H](C2)C3)CCOc2cc(c(c3c(c[nH]n3)c3ccccc3)cc2)O)cccc1=O
• Canonical SMILES: Oc1cc(OCCN2C[C@H]3C[C@@H](C2)c2n(C3)c(=O)ccc2)ccc1c1n[nH]cc1c1ccccc1
• InChI: InChI=1S/C28H28N4O3/c33-26-14-22(9-10-23(26)28-24(15-29-30-28)20-5-2-1-3-6-20)35-12-11-31-16-19-13-21(18-31)25-7-4-8-27(34)32(25)17-19/h1-10,14-15,19,21,33H,11-13,16-18H2,(H,29,30)
• InChIKey: IMWMUPXTXHAHKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-{2-[3-hydroxy-4-(4-phenyl-1H-pyrazol-3-yl)phenoxy]ethyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1S,9R)-11-{2-[3-hydroxy-4-(4-phenyl-1H-pyrazol-3-yl)phenoxy]ethyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164273239
• PubChem CID: 16407392

CALCULATED PROPERTIES

• Acid pKa: 8.055282
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.6004855
• LogD (pH = 7.4): 2.3107333
• Log P: 2.6974463
• Molar Refractivity: 138.3439 cm^3
• Polarizability: 54.366478 Å^3
• Polar Surface Area: 81.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds