(4-methylphenyl)-[4-[[2-(3-nitrophenyl)-6-phenylimidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]methanone

C32H29N5O3 — CID 83288876

About (4-methylphenyl)-[4-[[2-(3-nitrophenyl)-6-phenylimidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]methanone

(4-methylphenyl)-[4-[[2-(3-nitrophenyl)-6-phenylimidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]methanone (PubChem CID 83288876) has the molecular formula C32H29N5O3 and a molecular weight of 531.62 g/mol. Its IUPAC name is (4-methylphenyl)-[4-[[2-(3-nitrophenyl)-6-phenylimidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: (4-methylphenyl)-[4-[[2-(3-nitrophenyl)-6-phenylimidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]methanone
• PubChem CID: 83288876
• Molecular Formula: C32H29N5O3
• Molecular Weight: 531.62 g/mol
• Exact Mass: 531.23
• IUPAC Name: (4-methylphenyl)-[4-[[2-(3-nitrophenyl)-6-phenylimidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]methanone
• SMILES: Cc1ccc(C(=O)N2CCN(Cc3c(-c4cccc([N+](=O)[O-])c4)nc4ccc(-c5ccccc5)cn34)CC2)cc1
• InChI: InChI=1S/C32H29N5O3/c1-23-10-12-25(13-11-23)32(38)35-18-16-34(17-19-35)22-29-31(26-8-5-9-28(20-26)37(39)40)33-30-15-14-27(21-36(29)30)24-6-3-2-4-7-24/h2-15,20-21H,16-19,22H2,1H3
• InChIKey: HZPMSISAINEZFF-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 83.99 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.62
LogP ≤ 5	5.84
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 (4-methylphenyl)-[4-[[2-(3-nitrophenyl)-6-phenylimidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]methanone?

The IUPAC name of (4-methylphenyl)-[4-[[2-(3-nitrophenyl)-6-phenylimidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]methanone (CID 83288876) is (4-methylphenyl)-[4-[[2-(3-nitrophenyl)-6-phenylimidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]methanone.

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

The canonical SMILES for (4-methylphenyl)-[4-[[2-(3-nitrophenyl)-6-phenylimidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]methanone is Cc1ccc(C(=O)N2CCN(Cc3c(-c4cccc([N+](=O)[O-])c4)nc4ccc(-c5ccccc5)cn34)CC2)cc1.

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

The InChIKey is HZPMSISAINEZFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N5O3/c1-23-10-12-25(13-11-23)32(38)35-18-16-34(17-19-35)22-29-31(26-8-5-9-28(20-26)37(39)40)33-30-15-14-27(21-36(29)30)24-6-3-2-4-7-24/h2-15,20-21H,16-19,22H2,1H3.

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

(4-methylphenyl)-[4-[[2-(3-nitrophenyl)-6-phenylimidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]methanone has a molecular weight of 531.62 g/mol, XLogP of 5.84, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methylphenyl)-[4-[[2-(3-nitrophenyl)-6-phenylimidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 83288876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).