[3-[3-[[4-(3,3-dimethylbutanoyl)piperazin-1-yl]methyl]-6-phenylimidazo[1,2-a]pyridin-2-yl]phenyl]-methoxy-oxoazanium

C31H36N5O3+ — CID 123704842

About [3-[3-[[4-(3,3-dimethylbutanoyl)piperazin-1-yl]methyl]-6-phenylimidazo[1,2-a]pyridin-2-yl]phenyl]-methoxy-oxoazanium

[3-[3-[[4-(3,3-dimethylbutanoyl)piperazin-1-yl]methyl]-6-phenylimidazo[1,2-a]pyridin-2-yl]phenyl]-methoxy-oxoazanium (PubChem CID 123704842) has the molecular formula C31H36N5O3+ and a molecular weight of 526.66 g/mol. Its IUPAC name is [3-[3-[[4-(3,3-dimethylbutanoyl)piperazin-1-yl]methyl]-6-phenylimidazo[1,2-a]pyridin-2-yl]phenyl]-methoxy-oxoazanium.

Molecular Properties

• Compound Name: [3-[3-[[4-(3,3-dimethylbutanoyl)piperazin-1-yl]methyl]-6-phenylimidazo[1,2-a]pyridin-2-yl]phenyl]-methoxy-oxoazanium
• PubChem CID: 123704842
• Molecular Formula: C31H36N5O3+
• Molecular Weight: 526.66 g/mol
• Exact Mass: 526.28
• IUPAC Name: [3-[3-[[4-(3,3-dimethylbutanoyl)piperazin-1-yl]methyl]-6-phenylimidazo[1,2-a]pyridin-2-yl]phenyl]-methoxy-oxoazanium
• SMILES: CO[N+](=O)c1cccc(-c2nc3ccc(-c4ccccc4)cn3c2CN2CCN(C(=O)CC(C)(C)C)CC2)c1
• InChI: InChI=1S/C31H36N5O3/c1-31(2,3)20-29(37)34-17-15-33(16-18-34)22-27-30(24-11-8-12-26(19-24)36(38)39-4)32-28-14-13-25(21-35(27)28)23-9-6-5-7-10-23/h5-14,19,21H,15-18,20,22H2,1-4H3/q+1
• InChIKey: FDTGSHAWMQYVJK-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 70.16 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.66
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[3-[[4-(3,3-dimethylbutanoyl)piperazin-1-yl]methyl]-6-phenylimidazo[1,2-a]pyridin-2-yl]phenyl]-methoxy-oxoazanium?

The IUPAC name of [3-[3-[[4-(3,3-dimethylbutanoyl)piperazin-1-yl]methyl]-6-phenylimidazo[1,2-a]pyridin-2-yl]phenyl]-methoxy-oxoazanium (CID 123704842) is [3-[3-[[4-(3,3-dimethylbutanoyl)piperazin-1-yl]methyl]-6-phenylimidazo[1,2-a]pyridin-2-yl]phenyl]-methoxy-oxoazanium.

What is the SMILES notation for [3-[3-[[4-(3,3-dimethylbutanoyl)piperazin-1-yl]methyl]-6-phenylimidazo[1,2-a]pyridin-2-yl]phenyl]-methoxy-oxoazanium?

The canonical SMILES for [3-[3-[[4-(3,3-dimethylbutanoyl)piperazin-1-yl]methyl]-6-phenylimidazo[1,2-a]pyridin-2-yl]phenyl]-methoxy-oxoazanium is CO[N+](=O)c1cccc(-c2nc3ccc(-c4ccccc4)cn3c2CN2CCN(C(=O)CC(C)(C)C)CC2)c1.

What is the InChIKey of [3-[3-[[4-(3,3-dimethylbutanoyl)piperazin-1-yl]methyl]-6-phenylimidazo[1,2-a]pyridin-2-yl]phenyl]-methoxy-oxoazanium?

The InChIKey is FDTGSHAWMQYVJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N5O3/c1-31(2,3)20-29(37)34-17-15-33(16-18-34)22-27-30(24-11-8-12-26(19-24)36(38)39-4)32-28-14-13-25(21-35(27)28)23-9-6-5-7-10-23/h5-14,19,21H,15-18,20,22H2,1-4H3/q+1.

What are the key properties of [3-[3-[[4-(3,3-dimethylbutanoyl)piperazin-1-yl]methyl]-6-phenylimidazo[1,2-a]pyridin-2-yl]phenyl]-methoxy-oxoazanium?

[3-[3-[[4-(3,3-dimethylbutanoyl)piperazin-1-yl]methyl]-6-phenylimidazo[1,2-a]pyridin-2-yl]phenyl]-methoxy-oxoazanium has a molecular weight of 526.66 g/mol, XLogP of 5.72, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[3-[[4-(3,3-dimethylbutanoyl)piperazin-1-yl]methyl]-6-phenylimidazo[1,2-a]pyridin-2-yl]phenyl]-methoxy-oxoazanium is sourced from PubChem (CID 123704842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).