4-[8-benzyl-2-(furan-2-ylmethyl)-3-oxo-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-6-yl]benzaldehyde

C25H20N3O3+ — CID 174083867

About 4-[8-benzyl-2-(furan-2-ylmethyl)-3-oxo-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-6-yl]benzaldehyde

4-[8-benzyl-2-(furan-2-ylmethyl)-3-oxo-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-6-yl]benzaldehyde (PubChem CID 174083867) has the molecular formula C25H20N3O3+ and a molecular weight of 410.45 g/mol. Its IUPAC name is 4-[8-benzyl-2-(furan-2-ylmethyl)-3-oxo-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-6-yl]benzaldehyde.

Molecular Properties

• Compound Name: 4-[8-benzyl-2-(furan-2-ylmethyl)-3-oxo-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-6-yl]benzaldehyde
• PubChem CID: 174083867
• Molecular Formula: C25H20N3O3+
• Molecular Weight: 410.45 g/mol
• Exact Mass: 410.15
• IUPAC Name: 4-[8-benzyl-2-(furan-2-ylmethyl)-3-oxo-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-6-yl]benzaldehyde
• SMILES: O=Cc1ccc(-c2c[n+]3c(c(Cc4ccccc4)n2)NC(Cc2ccco2)C3=O)cc1
• InChI: InChI=1S/C25H19N3O3/c29-16-18-8-10-19(11-9-18)23-15-28-24(21(26-23)13-17-5-2-1-3-6-17)27-22(25(28)30)14-20-7-4-12-31-20/h1-12,15-16,22H,13-14H2/p+1
• InChIKey: VZFYGWMLODQBNK-UHFFFAOYSA-O
• XLogP: 3.71
• TPSA: 76.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.45
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_het_A(9)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[8-benzyl-2-(furan-2-ylmethyl)-3-oxo-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-6-yl]benzaldehyde?

The IUPAC name of 4-[8-benzyl-2-(furan-2-ylmethyl)-3-oxo-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-6-yl]benzaldehyde (CID 174083867) is 4-[8-benzyl-2-(furan-2-ylmethyl)-3-oxo-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-6-yl]benzaldehyde.

What is the SMILES notation for 4-[8-benzyl-2-(furan-2-ylmethyl)-3-oxo-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-6-yl]benzaldehyde?

The canonical SMILES for 4-[8-benzyl-2-(furan-2-ylmethyl)-3-oxo-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-6-yl]benzaldehyde is O=Cc1ccc(-c2c[n+]3c(c(Cc4ccccc4)n2)NC(Cc2ccco2)C3=O)cc1.

What is the InChIKey of 4-[8-benzyl-2-(furan-2-ylmethyl)-3-oxo-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-6-yl]benzaldehyde?

The InChIKey is VZFYGWMLODQBNK-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H19N3O3/c29-16-18-8-10-19(11-9-18)23-15-28-24(21(26-23)13-17-5-2-1-3-6-17)27-22(25(28)30)14-20-7-4-12-31-20/h1-12,15-16,22H,13-14H2/p+1.

What are the key properties of 4-[8-benzyl-2-(furan-2-ylmethyl)-3-oxo-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-6-yl]benzaldehyde?

4-[8-benzyl-2-(furan-2-ylmethyl)-3-oxo-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-6-yl]benzaldehyde has a molecular weight of 410.45 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-benzyl-2-(furan-2-ylmethyl)-3-oxo-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-6-yl]benzaldehyde is sourced from PubChem (CID 174083867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).