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

C20H19N3O5 — CID 22449258

IUPAC2-(6-benzyl-3,7-dimethyl-8-oxamoylpyrrolo[1,2-a]pyrazin-1-yl)oxyacetic acid
SMILESCc1cn2c(Cc3ccccc3)c(C)c(C(=O)C(N)=O)c2c(OCC(=O)O)n1
InChIInChI=1S/C20H19N3O5/c1-11-9-23-14(8-13-6-4-3-5-7-13)12(2)16(18(26)19(21)27)17(23)20(22-11)28-10-15(24)25/h3-7,9H,8,10H2,1-2H3,(H2,21,27)(H,24,25)
InChIKeySWHJSYPLKHMKDL-UHFFFAOYSA-N
MW381.39 g/mol
LogP1.67
Rot. Bonds7

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

2-(6-benzyl-3,7-dimethyl-8-oxamoylpyrrolo[1,2-a]pyrazin-1-yl)oxyacetic acid (PubChem CID 22449258) has the molecular formula C20H19N3O5 and a molecular weight of 381.39 g/mol. Its IUPAC name is 2-(6-benzyl-3,7-dimethyl-8-oxamoylpyrrolo[1,2-a]pyrazin-1-yl)oxyacetic acid.

Molecular Properties

Compound Name2-(6-benzyl-3,7-dimethyl-8-oxamoylpyrrolo[1,2-a]pyrazin-1-yl)oxyacetic acid
PubChem CID22449258
Molecular FormulaC20H19N3O5
Molecular Weight381.39 g/mol
Exact Mass381.13
IUPAC Name2-(6-benzyl-3,7-dimethyl-8-oxamoylpyrrolo[1,2-a]pyrazin-1-yl)oxyacetic acid
SMILESCc1cn2c(Cc3ccccc3)c(C)c(C(=O)C(N)=O)c2c(OCC(=O)O)n1
InChIInChI=1S/C20H19N3O5/c1-11-9-23-14(8-13-6-4-3-5-7-13)12(2)16(18(26)19(21)27)17(23)20(22-11)28-10-15(24)25/h3-7,9H,8,10H2,1-2H3,(H2,21,27)(H,24,25)
InChIKeySWHJSYPLKHMKDL-UHFFFAOYSA-N
XLogP1.67
TPSA123.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(6-benzyl-3,7-dimethyl-8-oxamoylpyrrolo[1,2-a]pyrazin-1-yl)oxyacetic acid?
The IUPAC name of 2-(6-benzyl-3,7-dimethyl-8-oxamoylpyrrolo[1,2-a]pyrazin-1-yl)oxyacetic acid (CID 22449258) is 2-(6-benzyl-3,7-dimethyl-8-oxamoylpyrrolo[1,2-a]pyrazin-1-yl)oxyacetic acid.
What is the SMILES notation for 2-(6-benzyl-3,7-dimethyl-8-oxamoylpyrrolo[1,2-a]pyrazin-1-yl)oxyacetic acid?
The canonical SMILES for 2-(6-benzyl-3,7-dimethyl-8-oxamoylpyrrolo[1,2-a]pyrazin-1-yl)oxyacetic acid is Cc1cn2c(Cc3ccccc3)c(C)c(C(=O)C(N)=O)c2c(OCC(=O)O)n1.
What is the InChIKey of 2-(6-benzyl-3,7-dimethyl-8-oxamoylpyrrolo[1,2-a]pyrazin-1-yl)oxyacetic acid?
The InChIKey is SWHJSYPLKHMKDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O5/c1-11-9-23-14(8-13-6-4-3-5-7-13)12(2)16(18(26)19(21)27)17(23)20(22-11)28-10-15(24)25/h3-7,9H,8,10H2,1-2H3,(H2,21,27)(H,24,25).
What are the key properties of 2-(6-benzyl-3,7-dimethyl-8-oxamoylpyrrolo[1,2-a]pyrazin-1-yl)oxyacetic acid?
2-(6-benzyl-3,7-dimethyl-8-oxamoylpyrrolo[1,2-a]pyrazin-1-yl)oxyacetic acid has a molecular weight of 381.39 g/mol, XLogP of 1.67, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-benzyl-3,7-dimethyl-8-oxamoylpyrrolo[1,2-a]pyrazin-1-yl)oxyacetic acid is sourced from PubChem (CID 22449258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).