1-[4-[[6-(2,5-dimethylphenyl)-2-(4-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]-2-phenylmethoxyethanone

C35H35N5O4 — CID 83276183

About 1-[4-[[6-(2,5-dimethylphenyl)-2-(4-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]-2-phenylmethoxyethanone

1-[4-[[6-(2,5-dimethylphenyl)-2-(4-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]-2-phenylmethoxyethanone (PubChem CID 83276183) has the molecular formula C35H35N5O4 and a molecular weight of 589.70 g/mol. Its IUPAC name is 1-[4-[[6-(2,5-dimethylphenyl)-2-(4-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]-2-phenylmethoxyethanone.

Molecular Properties

• Compound Name: 1-[4-[[6-(2,5-dimethylphenyl)-2-(4-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]-2-phenylmethoxyethanone
• PubChem CID: 83276183
• Molecular Formula: C35H35N5O4
• Molecular Weight: 589.70 g/mol
• Exact Mass: 589.27
• IUPAC Name: 1-[4-[[6-(2,5-dimethylphenyl)-2-(4-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]-2-phenylmethoxyethanone
• SMILES: Cc1ccc(C)c(-c2ccc3nc(-c4ccc([N+](=O)[O-])cc4)c(CN4CCN(C(=O)COCc5ccccc5)CC4)n3c2)c1
• InChI: InChI=1S/C35H35N5O4/c1-25-8-9-26(2)31(20-25)29-12-15-33-36-35(28-10-13-30(14-11-28)40(42)43)32(39(33)21-29)22-37-16-18-38(19-17-37)34(41)24-44-23-27-6-4-3-5-7-27/h3-15,20-21H,16-19,22-24H2,1-2H3
• InChIKey: WCZPMOYRLYKGIH-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 93.22 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.70
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[6-(2,5-dimethylphenyl)-2-(4-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]-2-phenylmethoxyethanone?

The IUPAC name of 1-[4-[[6-(2,5-dimethylphenyl)-2-(4-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]-2-phenylmethoxyethanone (CID 83276183) is 1-[4-[[6-(2,5-dimethylphenyl)-2-(4-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]-2-phenylmethoxyethanone.

What is the SMILES notation for 1-[4-[[6-(2,5-dimethylphenyl)-2-(4-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]-2-phenylmethoxyethanone?

The canonical SMILES for 1-[4-[[6-(2,5-dimethylphenyl)-2-(4-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]-2-phenylmethoxyethanone is Cc1ccc(C)c(-c2ccc3nc(-c4ccc([N+](=O)[O-])cc4)c(CN4CCN(C(=O)COCc5ccccc5)CC4)n3c2)c1.

What is the InChIKey of 1-[4-[[6-(2,5-dimethylphenyl)-2-(4-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]-2-phenylmethoxyethanone?

The InChIKey is WCZPMOYRLYKGIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N5O4/c1-25-8-9-26(2)31(20-25)29-12-15-33-36-35(28-10-13-30(14-11-28)40(42)43)32(39(33)21-29)22-37-16-18-38(19-17-37)34(41)24-44-23-27-6-4-3-5-7-27/h3-15,20-21H,16-19,22-24H2,1-2H3.

What are the key properties of 1-[4-[[6-(2,5-dimethylphenyl)-2-(4-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]-2-phenylmethoxyethanone?

1-[4-[[6-(2,5-dimethylphenyl)-2-(4-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]-2-phenylmethoxyethanone has a molecular weight of 589.70 g/mol, XLogP of 6.05, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[6-(2,5-dimethylphenyl)-2-(4-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]-2-phenylmethoxyethanone is sourced from PubChem (CID 83276183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).