(1S,9R)-11-[(5-hydroxy-1-methyl-4-oxo-6-{[4-(pyridin-2-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: 227239
• Molecular Formular: C28H34N6O3
• Molecular Mass: 502.60796
• Monoisotopic Mass: 502.26923898
• SMILES: c1(n(c(cc(=O)c1O)CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1)C)CN1CCN(c2ncccc2)CC1
• Canonical SMILES: O=c1cc(CN2C[C@H]3C[C@@H](C2)c2n(C3)c(=O)ccc2)n(c(c1O)CN1CCN(CC1)c1ccccn1)C
• InChI: InChI=1S/C28H34N6O3/c1-30-22(18-32-15-20-13-21(17-32)23-5-4-7-27(36)34(23)16-20)14-25(35)28(37)24(30)19-31-9-11-33(12-10-31)26-6-2-3-8-29-26/h2-8,14,20-21,37H,9-13,15-19H2,1H3
• InChIKey: IWNVLOSZNKBTGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-[(5-hydroxy-1-methyl-4-oxo-6-{[4-(pyridin-2-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-(pyridin-2-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: 164283149
• PubChem CID: 71754370

CALCULATED PROPERTIES

• Acid pKa: 11.284316
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): -2.0778773
• LogD (pH = 7.4): 0.50394547
• Log P: 1.1658436
• Molar Refractivity: 149.9978 cm^3
• Polarizability: 54.41191 Å^3
• Polar Surface Area: 83.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds