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

C33H37N5O4 — CID 83277581

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

(3-methoxycyclohexyl)-[4-[[2-(4-methylphenyl)-6-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]methanone (PubChem CID 83277581) has the molecular formula C33H37N5O4 and a molecular weight of 567.69 g/mol. Its IUPAC name is (3-methoxycyclohexyl)-[4-[[2-(4-methylphenyl)-6-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: (3-methoxycyclohexyl)-[4-[[2-(4-methylphenyl)-6-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]methanone
• PubChem CID: 83277581
• Molecular Formula: C33H37N5O4
• Molecular Weight: 567.69 g/mol
• Exact Mass: 567.28
• IUPAC Name: (3-methoxycyclohexyl)-[4-[[2-(4-methylphenyl)-6-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]methanone
• SMILES: COC1CCCC(C(=O)N2CCN(Cc3c(-c4ccc(C)cc4)nc4ccc(-c5cccc([N+](=O)[O-])c5)cn34)CC2)C1
• InChI: InChI=1S/C33H37N5O4/c1-23-9-11-24(12-10-23)32-30(22-35-15-17-36(18-16-35)33(39)26-6-4-8-29(20-26)42-2)37-21-27(13-14-31(37)34-32)25-5-3-7-28(19-25)38(40)41/h3,5,7,9-14,19,21,26,29H,4,6,8,15-18,20,22H2,1-2H3
• InChIKey: RNVRWMIQWILUCQ-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 93.22 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.69
LogP ≤ 5	5.73
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 (3-methoxycyclohexyl)-[4-[[2-(4-methylphenyl)-6-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]methanone?

The IUPAC name of (3-methoxycyclohexyl)-[4-[[2-(4-methylphenyl)-6-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]methanone (CID 83277581) is (3-methoxycyclohexyl)-[4-[[2-(4-methylphenyl)-6-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]methanone.

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

The canonical SMILES for (3-methoxycyclohexyl)-[4-[[2-(4-methylphenyl)-6-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]methanone is COC1CCCC(C(=O)N2CCN(Cc3c(-c4ccc(C)cc4)nc4ccc(-c5cccc([N+](=O)[O-])c5)cn34)CC2)C1.

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

The InChIKey is RNVRWMIQWILUCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N5O4/c1-23-9-11-24(12-10-23)32-30(22-35-15-17-36(18-16-35)33(39)26-6-4-8-29(20-26)42-2)37-21-27(13-14-31(37)34-32)25-5-3-7-28(19-25)38(40)41/h3,5,7,9-14,19,21,26,29H,4,6,8,15-18,20,22H2,1-2H3.

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

(3-methoxycyclohexyl)-[4-[[2-(4-methylphenyl)-6-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]methanone has a molecular weight of 567.69 g/mol, XLogP of 5.73, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3-methoxycyclohexyl)-[4-[[2-(4-methylphenyl)-6-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 83277581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).