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

• ChemBase ID: 217016
• Molecular Formular: C29H30N4O4
• Molecular Mass: 498.5729
• Monoisotopic Mass: 498.22670546
• SMILES: n12c([C@@H]3CN(C[C@H](C2)C3)CCOc2cc(c(c3c(c[nH]n3)c3ccc(cc3)OC)cc2)O)cccc1=O
• Canonical SMILES: COc1ccc(cc1)c1c[nH]nc1c1ccc(cc1O)OCCN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C29H30N4O4/c1-36-22-7-5-20(6-8-22)25-15-30-31-29(25)24-10-9-23(14-27(24)34)37-12-11-32-16-19-13-21(18-32)26-3-2-4-28(35)33(26)17-19/h2-10,14-15,19,21,34H,11-13,16-18H2,1H3,(H,30,31)
• InChIKey: NSBJRYSKLKEOEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-(2-{3-hydroxy-4-[4-(4-methoxyphenyl)-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-(4-methoxyphenyl)-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: 164272926
• PubChem CID: 16407158

CALCULATED PROPERTIES

• Acid pKa: 8.055282
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.442814
• LogD (pH = 7.4): 2.153062
• Log P: 2.539775
• Molar Refractivity: 144.8071 cm^3
• Polarizability: 56.859818 Å^3
• Polar Surface Area: 90.92 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds