1-(2,2-dimethylpropyl)-3-methyl-5-[5-(5-methyl-1H-imidazole-2-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]imidazo[4,5-b]pyridin-2-one

C23H31N7O2 — CID 67056073

About 1-(2,2-dimethylpropyl)-3-methyl-5-[5-(5-methyl-1H-imidazole-2-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]imidazo[4,5-b]pyridin-2-one

1-(2,2-dimethylpropyl)-3-methyl-5-[5-(5-methyl-1H-imidazole-2-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]imidazo[4,5-b]pyridin-2-one (PubChem CID 67056073) has the molecular formula C23H31N7O2 and a molecular weight of 437.55 g/mol. Its IUPAC name is 1-(2,2-dimethylpropyl)-3-methyl-5-[5-(5-methyl-1H-imidazole-2-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]imidazo[4,5-b]pyridin-2-one.

Molecular Properties

• Compound Name: 1-(2,2-dimethylpropyl)-3-methyl-5-[5-(5-methyl-1H-imidazole-2-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]imidazo[4,5-b]pyridin-2-one
• PubChem CID: 67056073
• Molecular Formula: C23H31N7O2
• Molecular Weight: 437.55 g/mol
• Exact Mass: 437.25
• IUPAC Name: 1-(2,2-dimethylpropyl)-3-methyl-5-[5-(5-methyl-1H-imidazole-2-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]imidazo[4,5-b]pyridin-2-one
• SMILES: Cc1cnc(C(=O)N2CC3CCC2CN3c2ccc3c(n2)n(C)c(=O)n3CC(C)(C)C)[nH]1
• InChI: InChI=1S/C23H31N7O2/c1-14-10-24-19(25-14)21(31)29-12-15-6-7-16(29)11-28(15)18-9-8-17-20(26-18)27(5)22(32)30(17)13-23(2,3)4/h8-10,15-16H,6-7,11-13H2,1-5H3,(H,24,25)
• InChIKey: HCHSUEDBPICZIC-UHFFFAOYSA-N
• XLogP: 2.31
• TPSA: 92.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.55
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpropyl)-3-methyl-5-[5-(5-methyl-1H-imidazole-2-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]imidazo[4,5-b]pyridin-2-one?

The IUPAC name of 1-(2,2-dimethylpropyl)-3-methyl-5-[5-(5-methyl-1H-imidazole-2-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]imidazo[4,5-b]pyridin-2-one (CID 67056073) is 1-(2,2-dimethylpropyl)-3-methyl-5-[5-(5-methyl-1H-imidazole-2-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]imidazo[4,5-b]pyridin-2-one.

What is the SMILES notation for 1-(2,2-dimethylpropyl)-3-methyl-5-[5-(5-methyl-1H-imidazole-2-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]imidazo[4,5-b]pyridin-2-one?

The canonical SMILES for 1-(2,2-dimethylpropyl)-3-methyl-5-[5-(5-methyl-1H-imidazole-2-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]imidazo[4,5-b]pyridin-2-one is Cc1cnc(C(=O)N2CC3CCC2CN3c2ccc3c(n2)n(C)c(=O)n3CC(C)(C)C)[nH]1.

What is the InChIKey of 1-(2,2-dimethylpropyl)-3-methyl-5-[5-(5-methyl-1H-imidazole-2-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]imidazo[4,5-b]pyridin-2-one?

The InChIKey is HCHSUEDBPICZIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N7O2/c1-14-10-24-19(25-14)21(31)29-12-15-6-7-16(29)11-28(15)18-9-8-17-20(26-18)27(5)22(32)30(17)13-23(2,3)4/h8-10,15-16H,6-7,11-13H2,1-5H3,(H,24,25).

What are the key properties of 1-(2,2-dimethylpropyl)-3-methyl-5-[5-(5-methyl-1H-imidazole-2-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]imidazo[4,5-b]pyridin-2-one?

1-(2,2-dimethylpropyl)-3-methyl-5-[5-(5-methyl-1H-imidazole-2-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]imidazo[4,5-b]pyridin-2-one has a molecular weight of 437.55 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,2-dimethylpropyl)-3-methyl-5-[5-(5-methyl-1H-imidazole-2-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]imidazo[4,5-b]pyridin-2-one is sourced from PubChem (CID 67056073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).