2-(6-benzyl-3-methyl-8-oxaldehydoyl-7-propylpyrrolo[1,2-a]pyrazin-1-yl)oxyacetic acid

C22H22N2O5 — CID 142104503

IUPAC2-(6-benzyl-3-methyl-8-oxaldehydoyl-7-propylpyrrolo[1,2-a]pyrazin-1-yl)oxyacetic acid
SMILESCCCc1c(C(=O)C=O)c2c(OCC(=O)O)nc(C)cn2c1Cc1ccccc1
InChIInChI=1S/C22H22N2O5/c1-3-7-16-17(10-15-8-5-4-6-9-15)24-11-14(2)23-22(29-13-19(27)28)21(24)20(16)18(26)12-25/h4-6,8-9,11-12H,3,7,10,13H2,1-2H3,(H,27,28)
InChIKeyMTYPMYBGZLLKMS-UHFFFAOYSA-N
MW394.43 g/mol
LogP3.03
Rot. Bonds9

About 2-(6-benzyl-3-methyl-8-oxaldehydoyl-7-propylpyrrolo[1,2-a]pyrazin-1-yl)oxyacetic acid

2-(6-benzyl-3-methyl-8-oxaldehydoyl-7-propylpyrrolo[1,2-a]pyrazin-1-yl)oxyacetic acid (PubChem CID 142104503) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is 2-(6-benzyl-3-methyl-8-oxaldehydoyl-7-propylpyrrolo[1,2-a]pyrazin-1-yl)oxyacetic acid.

Molecular Properties

Compound Name2-(6-benzyl-3-methyl-8-oxaldehydoyl-7-propylpyrrolo[1,2-a]pyrazin-1-yl)oxyacetic acid
PubChem CID142104503
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC Name2-(6-benzyl-3-methyl-8-oxaldehydoyl-7-propylpyrrolo[1,2-a]pyrazin-1-yl)oxyacetic acid
SMILESCCCc1c(C(=O)C=O)c2c(OCC(=O)O)nc(C)cn2c1Cc1ccccc1
InChIInChI=1S/C22H22N2O5/c1-3-7-16-17(10-15-8-5-4-6-9-15)24-11-14(2)23-22(29-13-19(27)28)21(24)20(16)18(26)12-25/h4-6,8-9,11-12H,3,7,10,13H2,1-2H3,(H,27,28)
InChIKeyMTYPMYBGZLLKMS-UHFFFAOYSA-N
XLogP3.03
TPSA97.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-(3,6-dibenzyl-7-ethyl-8-oxamoylpyrrolo[1,2-a]pyrazin-1-yl)oxyacetic acid
CID 22449253
2-[6-[(2-cyclopentylphenyl)methyl]-7-ethyl-8-formyl-3-methylpyrrolo[1,2-a]pyrazin-1-yl]oxyacetic acid
CID 89324473
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-(8-acetyl-7-ethyl-3,6-dimethylpyrrolo[1,2-a]pyrazin-1-yl)oxyacetic acid;butane;formamide;(2Z,4Z)-5-methylocta-2,4-diene
CID 142170578
2-(5-amino-2,7-dibenzyl-6-methyl-3-oxaldehydoylpyrrolo[1,2-b]pyridazin-4-yl)oxyacetic acid
CID 173270529
2-[7-ethenyl-6-[(4-fluorophenyl)methyl]-3-methyl-1-propoxypyrrolo[1,2-a]pyrazin-8-yl]acetamide
CID 142170530
2-[7-ethyl-3-methyl-1-(2-methylperoxyethoxy)-6-[(2-phenylphenyl)methyl]pyrrolo[1,2-a]pyrazin-8-yl]-2-oxoacetamide
CID 21350114
2-(5-amino-7-benzyl-6-methyl-3-oxaldehydoyl-2-propylpyrrolo[1,2-b]pyridazin-4-yl)oxypropanoic acid
CID 173270434
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

Frequently Asked Questions

What is the IUPAC name of 2-(6-benzyl-3-methyl-8-oxaldehydoyl-7-propylpyrrolo[1,2-a]pyrazin-1-yl)oxyacetic acid?
The IUPAC name of 2-(6-benzyl-3-methyl-8-oxaldehydoyl-7-propylpyrrolo[1,2-a]pyrazin-1-yl)oxyacetic acid (CID 142104503) is 2-(6-benzyl-3-methyl-8-oxaldehydoyl-7-propylpyrrolo[1,2-a]pyrazin-1-yl)oxyacetic acid.
What is the SMILES notation for 2-(6-benzyl-3-methyl-8-oxaldehydoyl-7-propylpyrrolo[1,2-a]pyrazin-1-yl)oxyacetic acid?
The canonical SMILES for 2-(6-benzyl-3-methyl-8-oxaldehydoyl-7-propylpyrrolo[1,2-a]pyrazin-1-yl)oxyacetic acid is CCCc1c(C(=O)C=O)c2c(OCC(=O)O)nc(C)cn2c1Cc1ccccc1.
What is the InChIKey of 2-(6-benzyl-3-methyl-8-oxaldehydoyl-7-propylpyrrolo[1,2-a]pyrazin-1-yl)oxyacetic acid?
The InChIKey is MTYPMYBGZLLKMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5/c1-3-7-16-17(10-15-8-5-4-6-9-15)24-11-14(2)23-22(29-13-19(27)28)21(24)20(16)18(26)12-25/h4-6,8-9,11-12H,3,7,10,13H2,1-2H3,(H,27,28).
What are the key properties of 2-(6-benzyl-3-methyl-8-oxaldehydoyl-7-propylpyrrolo[1,2-a]pyrazin-1-yl)oxyacetic acid?
2-(6-benzyl-3-methyl-8-oxaldehydoyl-7-propylpyrrolo[1,2-a]pyrazin-1-yl)oxyacetic acid has a molecular weight of 394.43 g/mol, XLogP of 3.03, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-benzyl-3-methyl-8-oxaldehydoyl-7-propylpyrrolo[1,2-a]pyrazin-1-yl)oxyacetic acid is sourced from PubChem (CID 142104503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).