8-benzyl-2-(1H-imidazol-2-ylmethyl)-6-phenyl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one

C23H20N5O+ — CID 152751634

About 8-benzyl-2-(1H-imidazol-2-ylmethyl)-6-phenyl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one

8-benzyl-2-(1H-imidazol-2-ylmethyl)-6-phenyl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one (PubChem CID 152751634) has the molecular formula C23H20N5O+ and a molecular weight of 382.45 g/mol. Its IUPAC name is 8-benzyl-2-(1H-imidazol-2-ylmethyl)-6-phenyl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one.

Molecular Properties

• Compound Name: 8-benzyl-2-(1H-imidazol-2-ylmethyl)-6-phenyl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one
• PubChem CID: 152751634
• Molecular Formula: C23H20N5O+
• Molecular Weight: 382.45 g/mol
• Exact Mass: 382.17
• IUPAC Name: 8-benzyl-2-(1H-imidazol-2-ylmethyl)-6-phenyl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one
• SMILES: O=C1C(Cc2ncc[nH]2)Nc2c(Cc3ccccc3)nc(-c3ccccc3)c[n+]21
• InChI: InChI=1S/C23H19N5O/c29-23-19(14-21-24-11-12-25-21)27-22-18(13-16-7-3-1-4-8-16)26-20(15-28(22)23)17-9-5-2-6-10-17/h1-12,15,19H,13-14H2,(H,24,25)/p+1
• InChIKey: JDMHLPUDUUFGDU-UHFFFAOYSA-O
• XLogP: 3.03
• TPSA: 74.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.45
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-benzyl-2-(1H-imidazol-2-ylmethyl)-6-phenyl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one?

The IUPAC name of 8-benzyl-2-(1H-imidazol-2-ylmethyl)-6-phenyl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one (CID 152751634) is 8-benzyl-2-(1H-imidazol-2-ylmethyl)-6-phenyl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one.

What is the SMILES notation for 8-benzyl-2-(1H-imidazol-2-ylmethyl)-6-phenyl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one?

The canonical SMILES for 8-benzyl-2-(1H-imidazol-2-ylmethyl)-6-phenyl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one is O=C1C(Cc2ncc[nH]2)Nc2c(Cc3ccccc3)nc(-c3ccccc3)c[n+]21.

What is the InChIKey of 8-benzyl-2-(1H-imidazol-2-ylmethyl)-6-phenyl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one?

The InChIKey is JDMHLPUDUUFGDU-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H19N5O/c29-23-19(14-21-24-11-12-25-21)27-22-18(13-16-7-3-1-4-8-16)26-20(15-28(22)23)17-9-5-2-6-10-17/h1-12,15,19H,13-14H2,(H,24,25)/p+1.

What are the key properties of 8-benzyl-2-(1H-imidazol-2-ylmethyl)-6-phenyl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one?

8-benzyl-2-(1H-imidazol-2-ylmethyl)-6-phenyl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one has a molecular weight of 382.45 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-benzyl-2-(1H-imidazol-2-ylmethyl)-6-phenyl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one is sourced from PubChem (CID 152751634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).