1-[4-[[6-(3-methylphenyl)-2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]propan-1-one

C28H29N5O3 — CID 83286700

About 1-[4-[[6-(3-methylphenyl)-2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]propan-1-one

1-[4-[[6-(3-methylphenyl)-2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]propan-1-one (PubChem CID 83286700) has the molecular formula C28H29N5O3 and a molecular weight of 483.57 g/mol. Its IUPAC name is 1-[4-[[6-(3-methylphenyl)-2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[4-[[6-(3-methylphenyl)-2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]propan-1-one
• PubChem CID: 83286700
• Molecular Formula: C28H29N5O3
• Molecular Weight: 483.57 g/mol
• Exact Mass: 483.23
• IUPAC Name: 1-[4-[[6-(3-methylphenyl)-2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]propan-1-one
• SMILES: CCC(=O)N1CCN(Cc2c(-c3cccc([N+](=O)[O-])c3)nc3ccc(-c4cccc(C)c4)cn23)CC1
• InChI: InChI=1S/C28H29N5O3/c1-3-27(34)31-14-12-30(13-15-31)19-25-28(22-8-5-9-24(17-22)33(35)36)29-26-11-10-23(18-32(25)26)21-7-4-6-20(2)16-21/h4-11,16-18H,3,12-15,19H2,1-2H3
• InChIKey: JZHPMPYCWTXSOT-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 83.99 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.57
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-(3-methylphenyl)-2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]propan-1-one?

The IUPAC name of 1-[4-[[6-(3-methylphenyl)-2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]propan-1-one (CID 83286700) is 1-[4-[[6-(3-methylphenyl)-2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]propan-1-one.

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

The canonical SMILES for 1-[4-[[6-(3-methylphenyl)-2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]propan-1-one is CCC(=O)N1CCN(Cc2c(-c3cccc([N+](=O)[O-])c3)nc3ccc(-c4cccc(C)c4)cn23)CC1.

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

The InChIKey is JZHPMPYCWTXSOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O3/c1-3-27(34)31-14-12-30(13-15-31)19-25-28(22-8-5-9-24(17-22)33(35)36)29-26-11-10-23(18-32(25)26)21-7-4-6-20(2)16-21/h4-11,16-18H,3,12-15,19H2,1-2H3.

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

1-[4-[[6-(3-methylphenyl)-2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]propan-1-one has a molecular weight of 483.57 g/mol, XLogP of 4.94, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[6-(3-methylphenyl)-2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 83286700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).