1,5-diacetyl-7-[(1,5-diacetyl-7-methyl-9-oxo-6,8-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonan-3-yl)methyl]-3-methyl-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonan-9-one

C45H48N8O6 — CID 59123452

About 1,5-diacetyl-7-[(1,5-diacetyl-7-methyl-9-oxo-6,8-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonan-3-yl)methyl]-3-methyl-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonan-9-one

1,5-diacetyl-7-[(1,5-diacetyl-7-methyl-9-oxo-6,8-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonan-3-yl)methyl]-3-methyl-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonan-9-one (PubChem CID 59123452) has the molecular formula C45H48N8O6 and a molecular weight of 796.93 g/mol. Its IUPAC name is 1,5-diacetyl-7-[(1,5-diacetyl-7-methyl-9-oxo-6,8-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonan-3-yl)methyl]-3-methyl-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonan-9-one.

Molecular Properties

• Compound Name: 1,5-diacetyl-7-[(1,5-diacetyl-7-methyl-9-oxo-6,8-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonan-3-yl)methyl]-3-methyl-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonan-9-one
• PubChem CID: 59123452
• Molecular Formula: C45H48N8O6
• Molecular Weight: 796.93 g/mol
• Exact Mass: 796.37
• IUPAC Name: 1,5-diacetyl-7-[(1,5-diacetyl-7-methyl-9-oxo-6,8-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonan-3-yl)methyl]-3-methyl-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonan-9-one
• SMILES: CC(=O)C12CN(CN3CC4(C(C)=O)C(=O)C(C(C)=O)(C3)C(c3ccccn3)N(C)C4c3ccccn3)CC(C(C)=O)(C1=O)C(c1ccccn1)N(C)C2c1ccccn1
• InChI: InChI=1S/C45H48N8O6/c1-28(54)42-23-52(24-43(29(2)55,40(42)58)37(33-16-8-12-20-47-33)50(5)36(42)32-15-7-11-19-46-32)27-53-25-44(30(3)56)38(34-17-9-13-21-48-34)51(6)39(35-18-10-14-22-49-35)45(26-53,31(4)57)41(44)59/h7-22,36-39H,23-27H2,1-6H3
• InChIKey: JMZDHLIYBFPKGL-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 166.94 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.93
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,5-diacetyl-7-[(1,5-diacetyl-7-methyl-9-oxo-6,8-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonan-3-yl)methyl]-3-methyl-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonan-9-one?

The IUPAC name of 1,5-diacetyl-7-[(1,5-diacetyl-7-methyl-9-oxo-6,8-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonan-3-yl)methyl]-3-methyl-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonan-9-one (CID 59123452) is 1,5-diacetyl-7-[(1,5-diacetyl-7-methyl-9-oxo-6,8-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonan-3-yl)methyl]-3-methyl-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonan-9-one.

What is the SMILES notation for 1,5-diacetyl-7-[(1,5-diacetyl-7-methyl-9-oxo-6,8-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonan-3-yl)methyl]-3-methyl-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonan-9-one?

The canonical SMILES for 1,5-diacetyl-7-[(1,5-diacetyl-7-methyl-9-oxo-6,8-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonan-3-yl)methyl]-3-methyl-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonan-9-one is CC(=O)C12CN(CN3CC4(C(C)=O)C(=O)C(C(C)=O)(C3)C(c3ccccn3)N(C)C4c3ccccn3)CC(C(C)=O)(C1=O)C(c1ccccn1)N(C)C2c1ccccn1.

What is the InChIKey of 1,5-diacetyl-7-[(1,5-diacetyl-7-methyl-9-oxo-6,8-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonan-3-yl)methyl]-3-methyl-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonan-9-one?

The InChIKey is JMZDHLIYBFPKGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H48N8O6/c1-28(54)42-23-52(24-43(29(2)55,40(42)58)37(33-16-8-12-20-47-33)50(5)36(42)32-15-7-11-19-46-32)27-53-25-44(30(3)56)38(34-17-9-13-21-48-34)51(6)39(35-18-10-14-22-49-35)45(26-53,31(4)57)41(44)59/h7-22,36-39H,23-27H2,1-6H3.

What are the key properties of 1,5-diacetyl-7-[(1,5-diacetyl-7-methyl-9-oxo-6,8-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonan-3-yl)methyl]-3-methyl-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonan-9-one?

1,5-diacetyl-7-[(1,5-diacetyl-7-methyl-9-oxo-6,8-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonan-3-yl)methyl]-3-methyl-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonan-9-one has a molecular weight of 796.93 g/mol, XLogP of 3.45, 10 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1,5-diacetyl-7-[(1,5-diacetyl-7-methyl-9-oxo-6,8-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonan-3-yl)methyl]-3-methyl-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonan-9-one is sourced from PubChem (CID 59123452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).