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

C34H33N5O4 — CID 83276161

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

[4-[[6-(2,5-dimethylphenyl)-2-(3-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]-(3-nitrophenyl)methanone (PubChem CID 83276161) has the molecular formula C34H33N5O4 and a molecular weight of 575.67 g/mol. Its IUPAC name is [4-[[6-(2,5-dimethylphenyl)-2-(3-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]-(3-nitrophenyl)methanone.

Molecular Properties

• Compound Name: [4-[[6-(2,5-dimethylphenyl)-2-(3-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]-(3-nitrophenyl)methanone
• PubChem CID: 83276161
• Molecular Formula: C34H33N5O4
• Molecular Weight: 575.67 g/mol
• Exact Mass: 575.25
• IUPAC Name: [4-[[6-(2,5-dimethylphenyl)-2-(3-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]-(3-nitrophenyl)methanone
• SMILES: COc1cccc(-c2nc3ccc(-c4cc(C)ccc4C)cn3c2CN2CCN(C(=O)c3cccc([N+](=O)[O-])c3)CC2)c1
• InChI: InChI=1S/C34H33N5O4/c1-23-10-11-24(2)30(18-23)27-12-13-32-35-33(25-6-5-9-29(20-25)43-3)31(38(32)21-27)22-36-14-16-37(17-15-36)34(40)26-7-4-8-28(19-26)39(41)42/h4-13,18-21H,14-17,22H2,1-3H3
• InChIKey: ZCBJGJQJJXGSCN-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 93.22 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.67
LogP ≤ 5	6.16
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 [4-[[6-(2,5-dimethylphenyl)-2-(3-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]-(3-nitrophenyl)methanone?

The IUPAC name of [4-[[6-(2,5-dimethylphenyl)-2-(3-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]-(3-nitrophenyl)methanone (CID 83276161) is [4-[[6-(2,5-dimethylphenyl)-2-(3-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]-(3-nitrophenyl)methanone.

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

The canonical SMILES for [4-[[6-(2,5-dimethylphenyl)-2-(3-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]-(3-nitrophenyl)methanone is COc1cccc(-c2nc3ccc(-c4cc(C)ccc4C)cn3c2CN2CCN(C(=O)c3cccc([N+](=O)[O-])c3)CC2)c1.

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

The InChIKey is ZCBJGJQJJXGSCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N5O4/c1-23-10-11-24(2)30(18-23)27-12-13-32-35-33(25-6-5-9-29(20-25)43-3)31(38(32)21-27)22-36-14-16-37(17-15-36)34(40)26-7-4-8-28(19-26)39(41)42/h4-13,18-21H,14-17,22H2,1-3H3.

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

[4-[[6-(2,5-dimethylphenyl)-2-(3-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]-(3-nitrophenyl)methanone has a molecular weight of 575.67 g/mol, XLogP of 6.16, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[6-(2,5-dimethylphenyl)-2-(3-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]-(3-nitrophenyl)methanone is sourced from PubChem (CID 83276161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).