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

C31H27N5O3 — CID 83290005

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

[4-[(2,6-diphenylimidazo[1,2-a]pyridin-3-yl)methyl]piperazin-1-yl]-(3-nitrophenyl)methanone (PubChem CID 83290005) has the molecular formula C31H27N5O3 and a molecular weight of 517.59 g/mol. Its IUPAC name is [4-[(2,6-diphenylimidazo[1,2-a]pyridin-3-yl)methyl]piperazin-1-yl]-(3-nitrophenyl)methanone.

Molecular Properties

• Compound Name: [4-[(2,6-diphenylimidazo[1,2-a]pyridin-3-yl)methyl]piperazin-1-yl]-(3-nitrophenyl)methanone
• PubChem CID: 83290005
• Molecular Formula: C31H27N5O3
• Molecular Weight: 517.59 g/mol
• Exact Mass: 517.21
• IUPAC Name: [4-[(2,6-diphenylimidazo[1,2-a]pyridin-3-yl)methyl]piperazin-1-yl]-(3-nitrophenyl)methanone
• SMILES: O=C(c1cccc([N+](=O)[O-])c1)N1CCN(Cc2c(-c3ccccc3)nc3ccc(-c4ccccc4)cn23)CC1
• InChI: InChI=1S/C31H27N5O3/c37-31(25-12-7-13-27(20-25)36(38)39)34-18-16-33(17-19-34)22-28-30(24-10-5-2-6-11-24)32-29-15-14-26(21-35(28)29)23-8-3-1-4-9-23/h1-15,20-21H,16-19,22H2
• InChIKey: GMSFZLIGWMIBLL-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 83.99 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.59
LogP ≤ 5	5.53
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-[(2,6-diphenylimidazo[1,2-a]pyridin-3-yl)methyl]piperazin-1-yl]-(3-nitrophenyl)methanone?

The IUPAC name of [4-[(2,6-diphenylimidazo[1,2-a]pyridin-3-yl)methyl]piperazin-1-yl]-(3-nitrophenyl)methanone (CID 83290005) is [4-[(2,6-diphenylimidazo[1,2-a]pyridin-3-yl)methyl]piperazin-1-yl]-(3-nitrophenyl)methanone.

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

The canonical SMILES for [4-[(2,6-diphenylimidazo[1,2-a]pyridin-3-yl)methyl]piperazin-1-yl]-(3-nitrophenyl)methanone is O=C(c1cccc([N+](=O)[O-])c1)N1CCN(Cc2c(-c3ccccc3)nc3ccc(-c4ccccc4)cn23)CC1.

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

The InChIKey is GMSFZLIGWMIBLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N5O3/c37-31(25-12-7-13-27(20-25)36(38)39)34-18-16-33(17-19-34)22-28-30(24-10-5-2-6-11-24)32-29-15-14-26(21-35(28)29)23-8-3-1-4-9-23/h1-15,20-21H,16-19,22H2.

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

[4-[(2,6-diphenylimidazo[1,2-a]pyridin-3-yl)methyl]piperazin-1-yl]-(3-nitrophenyl)methanone has a molecular weight of 517.59 g/mol, XLogP of 5.53, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2,6-diphenylimidazo[1,2-a]pyridin-3-yl)methyl]piperazin-1-yl]-(3-nitrophenyl)methanone is sourced from PubChem (CID 83290005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).