8-benzyl-6-(3-hydroxyphenyl)-2-[(3-methylphenyl)methyl]-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one

C27H24N3O2+ — CID 174082060

About 8-benzyl-6-(3-hydroxyphenyl)-2-[(3-methylphenyl)methyl]-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one

8-benzyl-6-(3-hydroxyphenyl)-2-[(3-methylphenyl)methyl]-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one (PubChem CID 174082060) has the molecular formula C27H24N3O2+ and a molecular weight of 422.51 g/mol. Its IUPAC name is 8-benzyl-6-(3-hydroxyphenyl)-2-[(3-methylphenyl)methyl]-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one.

Molecular Properties

• Compound Name: 8-benzyl-6-(3-hydroxyphenyl)-2-[(3-methylphenyl)methyl]-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one
• PubChem CID: 174082060
• Molecular Formula: C27H24N3O2+
• Molecular Weight: 422.51 g/mol
• Exact Mass: 422.19
• IUPAC Name: 8-benzyl-6-(3-hydroxyphenyl)-2-[(3-methylphenyl)methyl]-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one
• SMILES: Cc1cccc(CC2Nc3c(Cc4ccccc4)nc(-c4cccc(O)c4)c[n+]3C2=O)c1
• InChI: InChI=1S/C27H23N3O2/c1-18-7-5-10-20(13-18)15-24-27(32)30-17-25(21-11-6-12-22(31)16-21)28-23(26(30)29-24)14-19-8-3-2-4-9-19/h2-13,16-17,24,31H,14-15H2,1H3/p+1
• InChIKey: MAMBZRIVTGTTDI-UHFFFAOYSA-O
• XLogP: 4.32
• TPSA: 66.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.51
LogP ≤ 5	4.32
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-6-(3-hydroxyphenyl)-2-[(3-methylphenyl)methyl]-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one?

The IUPAC name of 8-benzyl-6-(3-hydroxyphenyl)-2-[(3-methylphenyl)methyl]-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one (CID 174082060) is 8-benzyl-6-(3-hydroxyphenyl)-2-[(3-methylphenyl)methyl]-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one.

What is the SMILES notation for 8-benzyl-6-(3-hydroxyphenyl)-2-[(3-methylphenyl)methyl]-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one?

The canonical SMILES for 8-benzyl-6-(3-hydroxyphenyl)-2-[(3-methylphenyl)methyl]-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one is Cc1cccc(CC2Nc3c(Cc4ccccc4)nc(-c4cccc(O)c4)c[n+]3C2=O)c1.

What is the InChIKey of 8-benzyl-6-(3-hydroxyphenyl)-2-[(3-methylphenyl)methyl]-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one?

The InChIKey is MAMBZRIVTGTTDI-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H23N3O2/c1-18-7-5-10-20(13-18)15-24-27(32)30-17-25(21-11-6-12-22(31)16-21)28-23(26(30)29-24)14-19-8-3-2-4-9-19/h2-13,16-17,24,31H,14-15H2,1H3/p+1.

What are the key properties of 8-benzyl-6-(3-hydroxyphenyl)-2-[(3-methylphenyl)methyl]-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one?

8-benzyl-6-(3-hydroxyphenyl)-2-[(3-methylphenyl)methyl]-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one has a molecular weight of 422.51 g/mol, XLogP of 4.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-benzyl-6-(3-hydroxyphenyl)-2-[(3-methylphenyl)methyl]-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one is sourced from PubChem (CID 174082060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).