methyl 5-bromo-1-{1-[3-bromo-5-(methoxycarbonyl)-2-oxo-1,2-dihydropyridin-1-yl]propan-2-yl}-6-oxo-1,6-dihydropyridine-3-carboxylate

• ChemBase ID: 193383
• Molecular Formular: C17H16Br2N2O6
• Molecular Mass: 504.12674
• Monoisotopic Mass: 501.93751024
• SMILES: n1(c(=O)c(cc(c1)C(=O)OC)Br)C(Cn1c(=O)c(cc(c1)C(=O)OC)Br)C
• Canonical SMILES: COC(=O)c1cc(Br)c(=O)n(c1)CC(n1cc(cc(c1=O)Br)C(=O)OC)C
• InChI: InChI=1S/C17H16Br2N2O6/c1-9(21-8-11(17(25)27-3)5-13(19)15(21)23)6-20-7-10(16(24)26-2)4-12(18)14(20)22/h4-5,7-9H,6H2,1-3H3
• InChIKey: ZYXGVDWYURQGCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-bromo-1-{1-[3-bromo-5-(methoxycarbonyl)-2-oxo-1,2-dihydropyridin-1-yl]propan-2-yl}-6-oxo-1,6-dihydropyridine-3-carboxylate
• IUPAC Traditional name: methyl 5-bromo-1-{1-[3-bromo-5-(methoxycarbonyl)-2-oxopyridin-1-yl]propan-2-yl}-6-oxopyridine-3-carboxylate

Database IDs

• PubChem SID: 164249293
• PubChem CID: 5124214

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0056758
• LogD (pH = 7.4): 2.0056758
• Log P: 2.0056758
• Molar Refractivity: 105.089 cm^3
• Polarizability: 39.515842 Å^3
• Polar Surface Area: 93.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds