(1S,9R)-11-[(5-hydroxy-1-methyl-4-oxo-6-{[4-(2-phenoxyethyl)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: 227842
• Molecular Formular: C31H39N5O4
• Molecular Mass: 545.67246
• Monoisotopic Mass: 545.30020475
• SMILES: c1(n(c(cc(=O)c1O)CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1)C)CN1CCN(CC1)CCOc1ccccc1
• Canonical SMILES: O=c1cc(CN2C[C@H]3C[C@@H](C2)c2n(C3)c(=O)ccc2)n(c(c1O)CN1CCN(CC1)CCOc1ccccc1)C
• InChI: InChI=1S/C31H39N5O4/c1-32-25(21-35-18-23-16-24(20-35)27-8-5-9-30(38)36(27)19-23)17-29(37)31(39)28(32)22-34-12-10-33(11-13-34)14-15-40-26-6-3-2-4-7-26/h2-9,17,23-24,39H,10-16,18-22H2,1H3
• InChIKey: UUHCCWBRDQMOPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-[(5-hydroxy-1-methyl-4-oxo-6-{[4-(2-phenoxyethyl)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-(2-phenoxyethyl)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: 164283752
• PubChem CID: 71754961

CALCULATED PROPERTIES

• Acid pKa: 11.4652195
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): -2.4546561
• LogD (pH = 7.4): 0.7270481
• Log P: 1.5419879
• Molar Refractivity: 161.8949 cm^3
• Polarizability: 60.054287 Å^3
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds