6-[4-[(8-benzyl-3-oxo-6-phenyl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-2-yl)methyl]-2-chlorophenoxy]hexanoic acid

C32H31ClN3O4+ — CID 154024306

About 6-[4-[(8-benzyl-3-oxo-6-phenyl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-2-yl)methyl]-2-chlorophenoxy]hexanoic acid

6-[4-[(8-benzyl-3-oxo-6-phenyl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-2-yl)methyl]-2-chlorophenoxy]hexanoic acid (PubChem CID 154024306) has the molecular formula C32H31ClN3O4+ and a molecular weight of 557.07 g/mol. Its IUPAC name is 6-[4-[(8-benzyl-3-oxo-6-phenyl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-2-yl)methyl]-2-chlorophenoxy]hexanoic acid.

Molecular Properties

• Compound Name: 6-[4-[(8-benzyl-3-oxo-6-phenyl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-2-yl)methyl]-2-chlorophenoxy]hexanoic acid
• PubChem CID: 154024306
• Molecular Formula: C32H31ClN3O4+
• Molecular Weight: 557.07 g/mol
• Exact Mass: 556.20
• IUPAC Name: 6-[4-[(8-benzyl-3-oxo-6-phenyl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-2-yl)methyl]-2-chlorophenoxy]hexanoic acid
• SMILES: O=C(O)CCCCCOc1ccc(CC2Nc3c(Cc4ccccc4)nc(-c4ccccc4)c[n+]3C2=O)cc1Cl
• InChI: InChI=1S/C32H30ClN3O4/c33-25-18-23(15-16-29(25)40-17-9-3-8-14-30(37)38)20-27-32(39)36-21-28(24-12-6-2-7-13-24)34-26(31(36)35-27)19-22-10-4-1-5-11-22/h1-2,4-7,10-13,15-16,18,21,27H,3,8-9,14,17,19-20H2,(H,37,38)/p+1
• InChIKey: FTWBZTBREUKFPG-UHFFFAOYSA-O
• XLogP: 5.98
• TPSA: 92.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.07
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(8-benzyl-3-oxo-6-phenyl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-2-yl)methyl]-2-chlorophenoxy]hexanoic acid?

The IUPAC name of 6-[4-[(8-benzyl-3-oxo-6-phenyl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-2-yl)methyl]-2-chlorophenoxy]hexanoic acid (CID 154024306) is 6-[4-[(8-benzyl-3-oxo-6-phenyl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-2-yl)methyl]-2-chlorophenoxy]hexanoic acid.

What is the SMILES notation for 6-[4-[(8-benzyl-3-oxo-6-phenyl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-2-yl)methyl]-2-chlorophenoxy]hexanoic acid?

The canonical SMILES for 6-[4-[(8-benzyl-3-oxo-6-phenyl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-2-yl)methyl]-2-chlorophenoxy]hexanoic acid is O=C(O)CCCCCOc1ccc(CC2Nc3c(Cc4ccccc4)nc(-c4ccccc4)c[n+]3C2=O)cc1Cl.

What is the InChIKey of 6-[4-[(8-benzyl-3-oxo-6-phenyl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-2-yl)methyl]-2-chlorophenoxy]hexanoic acid?

The InChIKey is FTWBZTBREUKFPG-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H30ClN3O4/c33-25-18-23(15-16-29(25)40-17-9-3-8-14-30(37)38)20-27-32(39)36-21-28(24-12-6-2-7-13-24)34-26(31(36)35-27)19-22-10-4-1-5-11-22/h1-2,4-7,10-13,15-16,18,21,27H,3,8-9,14,17,19-20H2,(H,37,38)/p+1.

What are the key properties of 6-[4-[(8-benzyl-3-oxo-6-phenyl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-2-yl)methyl]-2-chlorophenoxy]hexanoic acid?

6-[4-[(8-benzyl-3-oxo-6-phenyl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-2-yl)methyl]-2-chlorophenoxy]hexanoic acid has a molecular weight of 557.07 g/mol, XLogP of 5.98, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[(8-benzyl-3-oxo-6-phenyl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-2-yl)methyl]-2-chlorophenoxy]hexanoic acid is sourced from PubChem (CID 154024306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).