2-(6,7-dibenzyl-3-methyl-8-oxamoylpyrrolo[1,2-a]pyrazin-1-yl)oxyacetic acid

C26H23N3O5 — CID 10139239

IUPAC2-(6,7-dibenzyl-3-methyl-8-oxamoylpyrrolo[1,2-a]pyrazin-1-yl)oxyacetic acid
SMILESCc1cn2c(Cc3ccccc3)c(Cc3ccccc3)c(C(=O)C(N)=O)c2c(OCC(=O)O)n1
InChIInChI=1S/C26H23N3O5/c1-16-14-29-20(13-18-10-6-3-7-11-18)19(12-17-8-4-2-5-9-17)22(24(32)25(27)33)23(29)26(28-16)34-15-21(30)31/h2-11,14H,12-13,15H2,1H3,(H2,27,33)(H,30,31)
InChIKeyFFJKNQJIVDXTMY-UHFFFAOYSA-N
MW457.49 g/mol
LogP2.96
Rot. Bonds9

About 2-(6,7-dibenzyl-3-methyl-8-oxamoylpyrrolo[1,2-a]pyrazin-1-yl)oxyacetic acid

2-(6,7-dibenzyl-3-methyl-8-oxamoylpyrrolo[1,2-a]pyrazin-1-yl)oxyacetic acid (PubChem CID 10139239) has the molecular formula C26H23N3O5 and a molecular weight of 457.49 g/mol. Its IUPAC name is 2-(6,7-dibenzyl-3-methyl-8-oxamoylpyrrolo[1,2-a]pyrazin-1-yl)oxyacetic acid.

Molecular Properties

Compound Name2-(6,7-dibenzyl-3-methyl-8-oxamoylpyrrolo[1,2-a]pyrazin-1-yl)oxyacetic acid
PubChem CID10139239
Molecular FormulaC26H23N3O5
Molecular Weight457.49 g/mol
Exact Mass457.16
IUPAC Name2-(6,7-dibenzyl-3-methyl-8-oxamoylpyrrolo[1,2-a]pyrazin-1-yl)oxyacetic acid
SMILESCc1cn2c(Cc3ccccc3)c(Cc3ccccc3)c(C(=O)C(N)=O)c2c(OCC(=O)O)n1
InChIInChI=1S/C26H23N3O5/c1-16-14-29-20(13-18-10-6-3-7-11-18)19(12-17-8-4-2-5-9-17)22(24(32)25(27)33)23(29)26(28-16)34-15-21(30)31/h2-11,14H,12-13,15H2,1H3,(H2,27,33)(H,30,31)
InChIKeyFFJKNQJIVDXTMY-UHFFFAOYSA-N
XLogP2.96
TPSA123.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.49
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(6-benzyl-3,7-dimethyl-8-oxamoylpyrrolo[1,2-a]pyrazin-1-yl)oxyacetic acid
CID 22449258
2-[8-carbamoyl-7-ethyl-3-methyl-6-[(4-phenylphenyl)methyl]pyrrolo[1,2-a]pyrazin-1-yl]oxyacetic acid
CID 10160635
2-(3,6-dibenzyl-7-ethyl-8-oxamoylpyrrolo[1,2-a]pyrazin-1-yl)oxyacetic acid
CID 22449253
2-(6-benzyl-3-methyl-8-oxaldehydoyl-7-propylpyrrolo[1,2-a]pyrazin-1-yl)oxyacetic acid
CID 142104503
2-[7-ethyl-3-methyl-1-(2-methylperoxyethoxy)-6-[(2-phenylphenyl)methyl]pyrrolo[1,2-a]pyrazin-8-yl]-2-oxoacetamide
CID 21350114
2-[6-benzyl-1-[2-(methanesulfonamido)-2-oxoethoxy]-7-(2-methylpropyl)-3-propan-2-ylpyrrolo[1,2-a]pyrazin-8-yl]-2-oxoacetamide
CID 10301946
2-[6-benzyl-3-methyl-7-(2-methylpropyl)-1-[2-oxo-2-(propan-2-ylsulfonylamino)ethoxy]pyrrolo[1,2-a]pyrazin-8-yl]acetamide
CID 10279378
2-[7-benzyl-2-methyl-6-(2-methylpropyl)-5-oxamoylpyrrolo[1,2-b]pyridazin-4-yl]oxyacetic acid
CID 10159323
2-(2,7-dibenzyl-6-methyl-5-oxamoylpyrrolo[1,2-b]pyridazin-4-yl)oxyacetic acid
CID 70161076
2-[8-acetyl-6-[[2-(5-ethenylthiophen-2-yl)phenyl]methyl]-7-ethyl-3-methylpyrrolo[1,2-a]pyrazin-1-yl]oxyacetic acid
CID 142057433
2-[6-[(2-cyclopentylphenyl)methyl]-7-ethyl-8-formyl-3-methylpyrrolo[1,2-a]pyrazin-1-yl]oxyacetic acid
CID 89324473
4-(3-benzyl-2-ethyl-1-oxamoylindolizin-8-yl)oxybutanoic acid
CID 20592756

Frequently Asked Questions

What is the IUPAC name of 2-(6,7-dibenzyl-3-methyl-8-oxamoylpyrrolo[1,2-a]pyrazin-1-yl)oxyacetic acid?
The IUPAC name of 2-(6,7-dibenzyl-3-methyl-8-oxamoylpyrrolo[1,2-a]pyrazin-1-yl)oxyacetic acid (CID 10139239) is 2-(6,7-dibenzyl-3-methyl-8-oxamoylpyrrolo[1,2-a]pyrazin-1-yl)oxyacetic acid.
What is the SMILES notation for 2-(6,7-dibenzyl-3-methyl-8-oxamoylpyrrolo[1,2-a]pyrazin-1-yl)oxyacetic acid?
The canonical SMILES for 2-(6,7-dibenzyl-3-methyl-8-oxamoylpyrrolo[1,2-a]pyrazin-1-yl)oxyacetic acid is Cc1cn2c(Cc3ccccc3)c(Cc3ccccc3)c(C(=O)C(N)=O)c2c(OCC(=O)O)n1.
What is the InChIKey of 2-(6,7-dibenzyl-3-methyl-8-oxamoylpyrrolo[1,2-a]pyrazin-1-yl)oxyacetic acid?
The InChIKey is FFJKNQJIVDXTMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O5/c1-16-14-29-20(13-18-10-6-3-7-11-18)19(12-17-8-4-2-5-9-17)22(24(32)25(27)33)23(29)26(28-16)34-15-21(30)31/h2-11,14H,12-13,15H2,1H3,(H2,27,33)(H,30,31).
What are the key properties of 2-(6,7-dibenzyl-3-methyl-8-oxamoylpyrrolo[1,2-a]pyrazin-1-yl)oxyacetic acid?
2-(6,7-dibenzyl-3-methyl-8-oxamoylpyrrolo[1,2-a]pyrazin-1-yl)oxyacetic acid has a molecular weight of 457.49 g/mol, XLogP of 2.96, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7-dibenzyl-3-methyl-8-oxamoylpyrrolo[1,2-a]pyrazin-1-yl)oxyacetic acid is sourced from PubChem (CID 10139239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).