(1S,9R)-11-{[5-hydroxy-1-methyl-4-oxo-6-({4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}methyl)-1,4-dihydropyridin-2-yl]methyl}-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 228014
• Molecular Formular: C32H39N5O3
• Molecular Mass: 541.68376
• Monoisotopic Mass: 541.30529013
• SMILES: c1(n(c(cc(=O)c1O)CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1)C)CN1CCN(CC1)C/C=C/c1ccccc1
• Canonical SMILES: O=c1cc(CN2C[C@H]3C[C@@H](C2)c2n(C3)c(=O)ccc2)n(c(c1O)CN1CCN(CC1)C/C=C/c1ccccc1)C
• InChI: InChI=1S/C32H39N5O3/c1-33-27(22-36-19-25-17-26(21-36)28-10-5-11-31(39)37(28)20-25)18-30(38)32(40)29(33)23-35-15-13-34(14-16-35)12-6-9-24-7-3-2-4-8-24/h2-11,18,25-26,40H,12-17,19-23H2,1H3/b9-6+
• InChIKey: ASQRHFQXBOSEIC-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-{[5-hydroxy-1-methyl-4-oxo-6-({4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}methyl)-1,4-dihydropyridin-2-yl]methyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1S,9R)-11-{[5-hydroxy-1-methyl-4-oxo-6-({4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}methyl)pyridin-2-yl]methyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164283924
• PubChem CID: 71755133

CALCULATED PROPERTIES

• Acid pKa: 11.513291
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.6609313
• LogD (pH = 7.4): 1.4489633
• Log P: 2.232327
• Molar Refractivity: 166.2739 cm^3
• Polarizability: 61.055344 Å^3
• Polar Surface Area: 70.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds