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

C27H25N3O5 — CID 22449253

IUPAC2-(3,6-dibenzyl-7-ethyl-8-oxamoylpyrrolo[1,2-a]pyrazin-1-yl)oxyacetic acid
SMILESCCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)nc(Cc3ccccc3)cn2c1Cc1ccccc1
InChIInChI=1S/C27H25N3O5/c1-2-20-21(14-18-11-7-4-8-12-18)30-15-19(13-17-9-5-3-6-10-17)29-27(35-16-22(31)32)24(30)23(20)25(33)26(28)34/h3-12,15H,2,13-14,16H2,1H3,(H2,28,34)(H,31,32)
InChIKeyFJWABSVKVWLRSY-UHFFFAOYSA-N
MW471.51 g/mol
LogP3.21
Rot. Bonds10

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

2-(3,6-dibenzyl-7-ethyl-8-oxamoylpyrrolo[1,2-a]pyrazin-1-yl)oxyacetic acid (PubChem CID 22449253) has the molecular formula C27H25N3O5 and a molecular weight of 471.51 g/mol. Its IUPAC name is 2-(3,6-dibenzyl-7-ethyl-8-oxamoylpyrrolo[1,2-a]pyrazin-1-yl)oxyacetic acid.

Molecular Properties

Compound Name2-(3,6-dibenzyl-7-ethyl-8-oxamoylpyrrolo[1,2-a]pyrazin-1-yl)oxyacetic acid
PubChem CID22449253
Molecular FormulaC27H25N3O5
Molecular Weight471.51 g/mol
Exact Mass471.18
IUPAC Name2-(3,6-dibenzyl-7-ethyl-8-oxamoylpyrrolo[1,2-a]pyrazin-1-yl)oxyacetic acid
SMILESCCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)nc(Cc3ccccc3)cn2c1Cc1ccccc1
InChIInChI=1S/C27H25N3O5/c1-2-20-21(14-18-11-7-4-8-12-18)30-15-19(13-17-9-5-3-6-10-17)29-27(35-16-22(31)32)24(30)23(20)25(33)26(28)34/h3-12,15H,2,13-14,16H2,1H3,(H2,28,34)(H,31,32)
InChIKeyFJWABSVKVWLRSY-UHFFFAOYSA-N
XLogP3.21
TPSA123.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 53.21
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-(6,7-dibenzyl-3-methyl-8-oxamoylpyrrolo[1,2-a]pyrazin-1-yl)oxyacetic acid
CID 10139239
2-[8-carbamoyl-7-ethyl-3-methyl-6-[(4-phenylphenyl)methyl]pyrrolo[1,2-a]pyrazin-1-yl]oxyacetic acid
CID 10160635
2-(6-benzyl-3,7-dimethyl-8-oxamoylpyrrolo[1,2-a]pyrazin-1-yl)oxyacetic acid
CID 22449258
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
4-(3-benzyl-2-ethyl-1-oxamoylindolizin-8-yl)oxybutanoic acid
CID 20592756
2-(6-benzyl-3-methyl-8-oxaldehydoyl-7-propylpyrrolo[1,2-a]pyrazin-1-yl)oxyacetic acid
CID 142104503
2-(2,7-dibenzyl-6-methyl-5-oxamoylpyrrolo[1,2-b]pyridazin-4-yl)oxyacetic acid
CID 70161076
2-[7-ethyl-3-methyl-1-(2-methylperoxyethoxy)-6-[(2-phenylphenyl)methyl]pyrrolo[1,2-a]pyrazin-8-yl]-2-oxoacetamide
CID 21350114
2-[7-benzyl-2-methyl-6-(2-methylpropyl)-5-oxamoylpyrrolo[1,2-b]pyridazin-4-yl]oxyacetic acid
CID 10159323
2-[2-ethyl-3-(naphthalen-2-ylmethyl)-8-phenylmethoxyindolizin-1-yl]-2-oxoacetamide
CID 10576018
4-(3-benzyl-2-ethyl-1-oxamoylindolizin-7-yl)oxybutanoic acid
CID 10740206
2-[3-cyclohexyl-7-ethyl-6-[(2E,4Z)-2-ethylhexa-2,4-dienyl]-8-oxamoylpyrrolo[1,2-a]pyrazin-1-yl]oxyacetic acid
CID 142104512

Frequently Asked Questions

What is the IUPAC name of 2-(3,6-dibenzyl-7-ethyl-8-oxamoylpyrrolo[1,2-a]pyrazin-1-yl)oxyacetic acid?
The IUPAC name of 2-(3,6-dibenzyl-7-ethyl-8-oxamoylpyrrolo[1,2-a]pyrazin-1-yl)oxyacetic acid (CID 22449253) is 2-(3,6-dibenzyl-7-ethyl-8-oxamoylpyrrolo[1,2-a]pyrazin-1-yl)oxyacetic acid.
What is the SMILES notation for 2-(3,6-dibenzyl-7-ethyl-8-oxamoylpyrrolo[1,2-a]pyrazin-1-yl)oxyacetic acid?
The canonical SMILES for 2-(3,6-dibenzyl-7-ethyl-8-oxamoylpyrrolo[1,2-a]pyrazin-1-yl)oxyacetic acid is CCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)nc(Cc3ccccc3)cn2c1Cc1ccccc1.
What is the InChIKey of 2-(3,6-dibenzyl-7-ethyl-8-oxamoylpyrrolo[1,2-a]pyrazin-1-yl)oxyacetic acid?
The InChIKey is FJWABSVKVWLRSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O5/c1-2-20-21(14-18-11-7-4-8-12-18)30-15-19(13-17-9-5-3-6-10-17)29-27(35-16-22(31)32)24(30)23(20)25(33)26(28)34/h3-12,15H,2,13-14,16H2,1H3,(H2,28,34)(H,31,32).
What are the key properties of 2-(3,6-dibenzyl-7-ethyl-8-oxamoylpyrrolo[1,2-a]pyrazin-1-yl)oxyacetic acid?
2-(3,6-dibenzyl-7-ethyl-8-oxamoylpyrrolo[1,2-a]pyrazin-1-yl)oxyacetic acid has a molecular weight of 471.51 g/mol, XLogP of 3.21, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,6-dibenzyl-7-ethyl-8-oxamoylpyrrolo[1,2-a]pyrazin-1-yl)oxyacetic acid is sourced from PubChem (CID 22449253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).