1-[3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-(2-ethyl-6-methylphenyl)ethanone

C31H33ClN4O — CID 167570677

About 1-[3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-(2-ethyl-6-methylphenyl)ethanone

1-[3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-(2-ethyl-6-methylphenyl)ethanone (PubChem CID 167570677) has the molecular formula C31H33ClN4O and a molecular weight of 513.09 g/mol. Its IUPAC name is 1-[3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-(2-ethyl-6-methylphenyl)ethanone.

Molecular Properties

• Compound Name: 1-[3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-(2-ethyl-6-methylphenyl)ethanone
• PubChem CID: 167570677
• Molecular Formula: C31H33ClN4O
• Molecular Weight: 513.09 g/mol
• Exact Mass: 512.23
• IUPAC Name: 1-[3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-(2-ethyl-6-methylphenyl)ethanone
• SMILES: CCc1cccc(C)c1CC(=O)N1C2CCC1CN(Cc1c(-c3ccc(Cl)cc3)nc3ccccn13)C2
• InChI: InChI=1S/C31H33ClN4O/c1-3-22-8-6-7-21(2)27(22)17-30(37)36-25-14-15-26(36)19-34(18-25)20-28-31(23-10-12-24(32)13-11-23)33-29-9-4-5-16-35(28)29/h4-13,16,25-26H,3,14-15,17-20H2,1-2H3
• InChIKey: FWEGHQBJLPZRPX-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 40.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.09
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-(2-ethyl-6-methylphenyl)ethanone?

The IUPAC name of 1-[3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-(2-ethyl-6-methylphenyl)ethanone (CID 167570677) is 1-[3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-(2-ethyl-6-methylphenyl)ethanone.

What is the SMILES notation for 1-[3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-(2-ethyl-6-methylphenyl)ethanone?

The canonical SMILES for 1-[3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-(2-ethyl-6-methylphenyl)ethanone is CCc1cccc(C)c1CC(=O)N1C2CCC1CN(Cc1c(-c3ccc(Cl)cc3)nc3ccccn13)C2.

What is the InChIKey of 1-[3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-(2-ethyl-6-methylphenyl)ethanone?

The InChIKey is FWEGHQBJLPZRPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClN4O/c1-3-22-8-6-7-21(2)27(22)17-30(37)36-25-14-15-26(36)19-34(18-25)20-28-31(23-10-12-24(32)13-11-23)33-29-9-4-5-16-35(28)29/h4-13,16,25-26H,3,14-15,17-20H2,1-2H3.

What are the key properties of 1-[3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-(2-ethyl-6-methylphenyl)ethanone?

1-[3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-(2-ethyl-6-methylphenyl)ethanone has a molecular weight of 513.09 g/mol, XLogP of 5.94, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-(2-ethyl-6-methylphenyl)ethanone is sourced from PubChem (CID 167570677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).