4-(2,5-diazabicyclo[2.2.2]octan-2-ylmethyl)-2-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]benzonitrile;2-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-4-[(5-ethyl-2,5-diazabicyclo[2.2.2]octan-2-yl)methyl]benzonitrile

C54H68N12O2 — CID 161323194

About 4-(2,5-diazabicyclo[2.2.2]octan-2-ylmethyl)-2-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]benzonitrile;2-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-4-[(5-ethyl-2,5-diazabicyclo[2.2.2]octan-2-yl)methyl]benzonitrile

4-(2,5-diazabicyclo[2.2.2]octan-2-ylmethyl)-2-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]benzonitrile;2-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-4-[(5-ethyl-2,5-diazabicyclo[2.2.2]octan-2-yl)methyl]benzonitrile (PubChem CID 161323194) has the molecular formula C54H68N12O2 and a molecular weight of 917.22 g/mol. Its IUPAC name is 4-(2,5-diazabicyclo[2.2.2]octan-2-ylmethyl)-2-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]benzonitrile;2-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-4-[(5-ethyl-2,5-diazabicyclo[2.2.2]octan-2-yl)methyl]benzonitrile.

Molecular Properties

• Compound Name: 4-(2,5-diazabicyclo[2.2.2]octan-2-ylmethyl)-2-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]benzonitrile;2-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-4-[(5-ethyl-2,5-diazabicyclo[2.2.2]octan-2-yl)methyl]benzonitrile
• PubChem CID: 161323194
• Molecular Formula: C54H68N12O2
• Molecular Weight: 917.22 g/mol
• Exact Mass: 916.56
• IUPAC Name: 4-(2,5-diazabicyclo[2.2.2]octan-2-ylmethyl)-2-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]benzonitrile;2-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-4-[(5-ethyl-2,5-diazabicyclo[2.2.2]octan-2-yl)methyl]benzonitrile
• SMILES: CCN1CC2CCC1CN2Cc1ccc(C#N)c(-c2ccc3c(n2)n(C)c(=O)n3CC(C)(C)C)c1.Cn1c(=O)n(CC(C)(C)C)c2ccc(-c3cc(CN4CC5CCC4CN5)ccc3C#N)nc21
• InChI: InChI=1S/C28H36N6O.C26H32N6O/c1-6-32-16-22-10-9-21(32)17-33(22)15-19-7-8-20(14-29)23(13-19)24-11-12-25-26(30-24)31(5)27(35)34(25)18-28(2,3)4;1-26(2,3)16-32-23-10-9-22(29-24(23)30(4)25(32)33)21-11-17(5-6-18(21)12-27)14-31-15-19-7-8-20(31)13-28-19/h7-8,11-13,21-22H,6,9-10,15-18H2,1-5H3;5-6,9-11,19-20,28H,7-8,13-16H2,1-4H3
• InChIKey: VKKNUTBARKJOGJ-UHFFFAOYSA-N
• XLogP: 7.24
• TPSA: 148.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	917.22
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-diazabicyclo[2.2.2]octan-2-ylmethyl)-2-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]benzonitrile;2-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-4-[(5-ethyl-2,5-diazabicyclo[2.2.2]octan-2-yl)methyl]benzonitrile?

The IUPAC name of 4-(2,5-diazabicyclo[2.2.2]octan-2-ylmethyl)-2-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]benzonitrile;2-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-4-[(5-ethyl-2,5-diazabicyclo[2.2.2]octan-2-yl)methyl]benzonitrile (CID 161323194) is 4-(2,5-diazabicyclo[2.2.2]octan-2-ylmethyl)-2-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]benzonitrile;2-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-4-[(5-ethyl-2,5-diazabicyclo[2.2.2]octan-2-yl)methyl]benzonitrile.

What is the SMILES notation for 4-(2,5-diazabicyclo[2.2.2]octan-2-ylmethyl)-2-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]benzonitrile;2-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-4-[(5-ethyl-2,5-diazabicyclo[2.2.2]octan-2-yl)methyl]benzonitrile?

The canonical SMILES for 4-(2,5-diazabicyclo[2.2.2]octan-2-ylmethyl)-2-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]benzonitrile;2-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-4-[(5-ethyl-2,5-diazabicyclo[2.2.2]octan-2-yl)methyl]benzonitrile is CCN1CC2CCC1CN2Cc1ccc(C#N)c(-c2ccc3c(n2)n(C)c(=O)n3CC(C)(C)C)c1.Cn1c(=O)n(CC(C)(C)C)c2ccc(-c3cc(CN4CC5CCC4CN5)ccc3C#N)nc21.

What is the InChIKey of 4-(2,5-diazabicyclo[2.2.2]octan-2-ylmethyl)-2-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]benzonitrile;2-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-4-[(5-ethyl-2,5-diazabicyclo[2.2.2]octan-2-yl)methyl]benzonitrile?

The InChIKey is VKKNUTBARKJOGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O.C26H32N6O/c1-6-32-16-22-10-9-21(32)17-33(22)15-19-7-8-20(14-29)23(13-19)24-11-12-25-26(30-24)31(5)27(35)34(25)18-28(2,3)4;1-26(2,3)16-32-23-10-9-22(29-24(23)30(4)25(32)33)21-11-17(5-6-18(21)12-27)14-31-15-19-7-8-20(31)13-28-19/h7-8,11-13,21-22H,6,9-10,15-18H2,1-5H3;5-6,9-11,19-20,28H,7-8,13-16H2,1-4H3.

What are the key properties of 4-(2,5-diazabicyclo[2.2.2]octan-2-ylmethyl)-2-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]benzonitrile;2-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-4-[(5-ethyl-2,5-diazabicyclo[2.2.2]octan-2-yl)methyl]benzonitrile?

4-(2,5-diazabicyclo[2.2.2]octan-2-ylmethyl)-2-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]benzonitrile;2-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-4-[(5-ethyl-2,5-diazabicyclo[2.2.2]octan-2-yl)methyl]benzonitrile has a molecular weight of 917.22 g/mol, XLogP of 7.24, 9 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,5-diazabicyclo[2.2.2]octan-2-ylmethyl)-2-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]benzonitrile;2-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-4-[(5-ethyl-2,5-diazabicyclo[2.2.2]octan-2-yl)methyl]benzonitrile is sourced from PubChem (CID 161323194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).