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

C33H31N5O5 — CID 83275123

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

(4-methoxyphenyl)-[4-[[2-(4-methoxyphenyl)-6-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]methanone (PubChem CID 83275123) has the molecular formula C33H31N5O5 and a molecular weight of 577.64 g/mol. Its IUPAC name is (4-methoxyphenyl)-[4-[[2-(4-methoxyphenyl)-6-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: (4-methoxyphenyl)-[4-[[2-(4-methoxyphenyl)-6-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]methanone
• PubChem CID: 83275123
• Molecular Formula: C33H31N5O5
• Molecular Weight: 577.64 g/mol
• Exact Mass: 577.23
• IUPAC Name: (4-methoxyphenyl)-[4-[[2-(4-methoxyphenyl)-6-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]methanone
• SMILES: COc1ccc(C(=O)N2CCN(Cc3c(-c4ccc(OC)cc4)nc4ccc(-c5cccc([N+](=O)[O-])c5)cn34)CC2)cc1
• InChI: InChI=1S/C33H31N5O5/c1-42-28-11-6-23(7-12-28)32-30(22-35-16-18-36(19-17-35)33(39)24-8-13-29(43-2)14-9-24)37-21-26(10-15-31(37)34-32)25-4-3-5-27(20-25)38(40)41/h3-15,20-21H,16-19,22H2,1-2H3
• InChIKey: SVQYRKWYFRSFOB-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 102.45 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.64
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of (4-methoxyphenyl)-[4-[[2-(4-methoxyphenyl)-6-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]methanone (CID 83275123) is (4-methoxyphenyl)-[4-[[2-(4-methoxyphenyl)-6-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]methanone.

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

The canonical SMILES for (4-methoxyphenyl)-[4-[[2-(4-methoxyphenyl)-6-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]methanone is COc1ccc(C(=O)N2CCN(Cc3c(-c4ccc(OC)cc4)nc4ccc(-c5cccc([N+](=O)[O-])c5)cn34)CC2)cc1.

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

The InChIKey is SVQYRKWYFRSFOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N5O5/c1-42-28-11-6-23(7-12-28)32-30(22-35-16-18-36(19-17-35)33(39)24-8-13-29(43-2)14-9-24)37-21-26(10-15-31(37)34-32)25-4-3-5-27(20-25)38(40)41/h3-15,20-21H,16-19,22H2,1-2H3.

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

(4-methoxyphenyl)-[4-[[2-(4-methoxyphenyl)-6-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]methanone has a molecular weight of 577.64 g/mol, XLogP of 5.55, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methoxyphenyl)-[4-[[2-(4-methoxyphenyl)-6-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 83275123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).