formic acid;3-[[[7-(2-phenoxyethyl)-8-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carbonyl]amino]methyl]benzoic acid

C30H30N4O6 — CID 155882575

About formic acid;3-[[[7-(2-phenoxyethyl)-8-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carbonyl]amino]methyl]benzoic acid

formic acid;3-[[[7-(2-phenoxyethyl)-8-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carbonyl]amino]methyl]benzoic acid (PubChem CID 155882575) has the molecular formula C30H30N4O6 and a molecular weight of 542.59 g/mol. Its IUPAC name is formic acid;3-[[[7-(2-phenoxyethyl)-8-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

• Compound Name: formic acid;3-[[[7-(2-phenoxyethyl)-8-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carbonyl]amino]methyl]benzoic acid
• PubChem CID: 155882575
• Molecular Formula: C30H30N4O6
• Molecular Weight: 542.59 g/mol
• Exact Mass: 542.22
• IUPAC Name: formic acid;3-[[[7-(2-phenoxyethyl)-8-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carbonyl]amino]methyl]benzoic acid
• SMILES: O=C(O)c1cccc(CNC(=O)c2cn3c(n2)C(c2ccccc2)N(CCOc2ccccc2)CC3)c1.O=CO
• InChI: InChI=1S/C29H28N4O4.CH2O2/c34-28(30-19-21-8-7-11-23(18-21)29(35)36)25-20-33-15-14-32(16-17-37-24-12-5-2-6-13-24)26(27(33)31-25)22-9-3-1-4-10-22;2-1-3/h1-13,18,20,26H,14-17,19H2,(H,30,34)(H,35,36);1H,(H,2,3)
• InChIKey: HYZOAIRRTSXBDJ-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 133.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.59
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of formic acid;3-[[[7-(2-phenoxyethyl)-8-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carbonyl]amino]methyl]benzoic acid?

The IUPAC name of formic acid;3-[[[7-(2-phenoxyethyl)-8-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carbonyl]amino]methyl]benzoic acid (CID 155882575) is formic acid;3-[[[7-(2-phenoxyethyl)-8-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carbonyl]amino]methyl]benzoic acid.

What is the SMILES notation for formic acid;3-[[[7-(2-phenoxyethyl)-8-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carbonyl]amino]methyl]benzoic acid?

The canonical SMILES for formic acid;3-[[[7-(2-phenoxyethyl)-8-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carbonyl]amino]methyl]benzoic acid is O=C(O)c1cccc(CNC(=O)c2cn3c(n2)C(c2ccccc2)N(CCOc2ccccc2)CC3)c1.O=CO.

What is the InChIKey of formic acid;3-[[[7-(2-phenoxyethyl)-8-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carbonyl]amino]methyl]benzoic acid?

The InChIKey is HYZOAIRRTSXBDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O4.CH2O2/c34-28(30-19-21-8-7-11-23(18-21)29(35)36)25-20-33-15-14-32(16-17-37-24-12-5-2-6-13-24)26(27(33)31-25)22-9-3-1-4-10-22;2-1-3/h1-13,18,20,26H,14-17,19H2,(H,30,34)(H,35,36);1H,(H,2,3).

What are the key properties of formic acid;3-[[[7-(2-phenoxyethyl)-8-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carbonyl]amino]methyl]benzoic acid?

formic acid;3-[[[7-(2-phenoxyethyl)-8-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carbonyl]amino]methyl]benzoic acid has a molecular weight of 542.59 g/mol, XLogP of 3.70, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for formic acid;3-[[[7-(2-phenoxyethyl)-8-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 155882575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).