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

C32H35N5O4 — CID 83274408

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

(3-methoxycyclohexyl)-[4-[[2-(3-nitrophenyl)-6-phenylimidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]methanone (PubChem CID 83274408) has the molecular formula C32H35N5O4 and a molecular weight of 553.66 g/mol. Its IUPAC name is (3-methoxycyclohexyl)-[4-[[2-(3-nitrophenyl)-6-phenylimidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: (3-methoxycyclohexyl)-[4-[[2-(3-nitrophenyl)-6-phenylimidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]methanone
• PubChem CID: 83274408
• Molecular Formula: C32H35N5O4
• Molecular Weight: 553.66 g/mol
• Exact Mass: 553.27
• IUPAC Name: (3-methoxycyclohexyl)-[4-[[2-(3-nitrophenyl)-6-phenylimidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]methanone
• SMILES: COC1CCCC(C(=O)N2CCN(Cc3c(-c4cccc([N+](=O)[O-])c4)nc4ccc(-c5ccccc5)cn34)CC2)C1
• InChI: InChI=1S/C32H35N5O4/c1-41-28-12-6-10-25(20-28)32(38)35-17-15-34(16-18-35)22-29-31(24-9-5-11-27(19-24)37(39)40)33-30-14-13-26(21-36(29)30)23-7-3-2-4-8-23/h2-5,7-9,11,13-14,19,21,25,28H,6,10,12,15-18,20,22H2,1H3
• InChIKey: PLGZCQAJJCPGHU-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 93.22 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.66
LogP ≤ 5	5.43
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-(3-nitrophenyl)-6-phenylimidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]methanone?

The IUPAC name of (3-methoxycyclohexyl)-[4-[[2-(3-nitrophenyl)-6-phenylimidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]methanone (CID 83274408) is (3-methoxycyclohexyl)-[4-[[2-(3-nitrophenyl)-6-phenylimidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]methanone.

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

The canonical SMILES for (3-methoxycyclohexyl)-[4-[[2-(3-nitrophenyl)-6-phenylimidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]methanone is COC1CCCC(C(=O)N2CCN(Cc3c(-c4cccc([N+](=O)[O-])c4)nc4ccc(-c5ccccc5)cn34)CC2)C1.

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

The InChIKey is PLGZCQAJJCPGHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N5O4/c1-41-28-12-6-10-25(20-28)32(38)35-17-15-34(16-18-35)22-29-31(24-9-5-11-27(19-24)37(39)40)33-30-14-13-26(21-36(29)30)23-7-3-2-4-8-23/h2-5,7-9,11,13-14,19,21,25,28H,6,10,12,15-18,20,22H2,1H3.

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

(3-methoxycyclohexyl)-[4-[[2-(3-nitrophenyl)-6-phenylimidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]methanone has a molecular weight of 553.66 g/mol, XLogP of 5.43, 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-(3-nitrophenyl)-6-phenylimidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 83274408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).