2-[7-ethyl-3-methyl-1-(2-methylperoxyethoxy)-6-[(2-phenylphenyl)methyl]pyrrolo[1,2-a]pyrazin-8-yl]-2-oxoacetamide

C28H29N3O5 — CID 21350114

IUPAC2-[7-ethyl-3-methyl-1-(2-methylperoxyethoxy)-6-[(2-phenylphenyl)methyl]pyrrolo[1,2-a]pyrazin-8-yl]-2-oxoacetamide
SMILESCCc1c(C(=O)C(N)=O)c2c(OCCOOC)nc(C)cn2c1Cc1ccccc1-c1ccccc1
InChIInChI=1S/C28H29N3O5/c1-4-21-23(16-20-12-8-9-13-22(20)19-10-6-5-7-11-19)31-17-18(2)30-28(35-14-15-36-34-3)25(31)24(21)26(32)27(29)33/h5-13,17H,4,14-16H2,1-3H3,(H2,29,33)
InChIKeyJSQUUWAGPUOBMM-UHFFFAOYSA-N
MW487.56 g/mol
LogP4.09
Rot. Bonds11

About 2-[7-ethyl-3-methyl-1-(2-methylperoxyethoxy)-6-[(2-phenylphenyl)methyl]pyrrolo[1,2-a]pyrazin-8-yl]-2-oxoacetamide

2-[7-ethyl-3-methyl-1-(2-methylperoxyethoxy)-6-[(2-phenylphenyl)methyl]pyrrolo[1,2-a]pyrazin-8-yl]-2-oxoacetamide (PubChem CID 21350114) has the molecular formula C28H29N3O5 and a molecular weight of 487.56 g/mol. Its IUPAC name is 2-[7-ethyl-3-methyl-1-(2-methylperoxyethoxy)-6-[(2-phenylphenyl)methyl]pyrrolo[1,2-a]pyrazin-8-yl]-2-oxoacetamide.

Molecular Properties

Compound Name2-[7-ethyl-3-methyl-1-(2-methylperoxyethoxy)-6-[(2-phenylphenyl)methyl]pyrrolo[1,2-a]pyrazin-8-yl]-2-oxoacetamide
PubChem CID21350114
Molecular FormulaC28H29N3O5
Molecular Weight487.56 g/mol
Exact Mass487.21
IUPAC Name2-[7-ethyl-3-methyl-1-(2-methylperoxyethoxy)-6-[(2-phenylphenyl)methyl]pyrrolo[1,2-a]pyrazin-8-yl]-2-oxoacetamide
SMILESCCc1c(C(=O)C(N)=O)c2c(OCCOOC)nc(C)cn2c1Cc1ccccc1-c1ccccc1
InChIInChI=1S/C28H29N3O5/c1-4-21-23(16-20-12-8-9-13-22(20)19-10-6-5-7-11-19)31-17-18(2)30-28(35-14-15-36-34-3)25(31)24(21)26(32)27(29)33/h5-13,17H,4,14-16H2,1-3H3,(H2,29,33)
InChIKeyJSQUUWAGPUOBMM-UHFFFAOYSA-N
XLogP4.09
TPSA105.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

2-[8-carbamoyl-7-ethyl-3-methyl-6-[(4-phenylphenyl)methyl]pyrrolo[1,2-a]pyrazin-1-yl]oxyacetic acid
CID 10160635
2-(6,7-dibenzyl-3-methyl-8-oxamoylpyrrolo[1,2-a]pyrazin-1-yl)oxyacetic acid
CID 10139239
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-(3,6-dibenzyl-7-ethyl-8-oxamoylpyrrolo[1,2-a]pyrazin-1-yl)oxyacetic acid
CID 22449253
2-[2-ethyl-7-methoxy-3-[(2-phenylphenyl)methyl]indolizin-1-yl]-2-oxoacetamide
CID 10740408
2-oxopropyl 2-[2-ethyl-1-oxamoyl-3-[(2-phenylphenyl)methyl]indolizin-8-yl]oxyacetate
CID 18771215
2-(6-benzyl-3,7-dimethyl-8-oxamoylpyrrolo[1,2-a]pyrazin-1-yl)oxyacetic acid
CID 22449258
2-[8-ethoxy-2-methyl-3-[(2-phenylphenyl)methyl]indolizin-1-yl]-2-oxoacetamide
CID 20592745
ethyl 6-[2-ethyl-1-oxamoyl-3-[(2-phenylphenyl)methyl]indolizin-7-yl]oxyhexanoate
CID 54179721
2-aminobutan-1-ol;2-[6-benzyl-3,7-diethyl-1-(2-methylperoxyethoxy)pyrrolo[1,2-a]pyrazin-8-yl]-2-oxoacetamide;5-ethyl-3-methoxy-2-methylpyrazine;6-ethyl-3-methyl-1H-pyrazin-2-one;N-(1-hydroxybutan-2-yl)-2-methylprop-2-enamide
CID 161466974
(1-methylcyclopentyl) 2-[2-[2-ethyl-1-oxamoyl-3-[(2-phenylphenyl)methyl]indolizin-8-yl]oxyacetyl]oxypropanoate
CID 18771217
2-[2-methyl-3-[(2-phenylphenyl)methyl]indolizin-1-yl]-2-oxoacetamide
CID 20592731

Frequently Asked Questions

What is the IUPAC name of 2-[7-ethyl-3-methyl-1-(2-methylperoxyethoxy)-6-[(2-phenylphenyl)methyl]pyrrolo[1,2-a]pyrazin-8-yl]-2-oxoacetamide?
The IUPAC name of 2-[7-ethyl-3-methyl-1-(2-methylperoxyethoxy)-6-[(2-phenylphenyl)methyl]pyrrolo[1,2-a]pyrazin-8-yl]-2-oxoacetamide (CID 21350114) is 2-[7-ethyl-3-methyl-1-(2-methylperoxyethoxy)-6-[(2-phenylphenyl)methyl]pyrrolo[1,2-a]pyrazin-8-yl]-2-oxoacetamide.
What is the SMILES notation for 2-[7-ethyl-3-methyl-1-(2-methylperoxyethoxy)-6-[(2-phenylphenyl)methyl]pyrrolo[1,2-a]pyrazin-8-yl]-2-oxoacetamide?
The canonical SMILES for 2-[7-ethyl-3-methyl-1-(2-methylperoxyethoxy)-6-[(2-phenylphenyl)methyl]pyrrolo[1,2-a]pyrazin-8-yl]-2-oxoacetamide is CCc1c(C(=O)C(N)=O)c2c(OCCOOC)nc(C)cn2c1Cc1ccccc1-c1ccccc1.
What is the InChIKey of 2-[7-ethyl-3-methyl-1-(2-methylperoxyethoxy)-6-[(2-phenylphenyl)methyl]pyrrolo[1,2-a]pyrazin-8-yl]-2-oxoacetamide?
The InChIKey is JSQUUWAGPUOBMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O5/c1-4-21-23(16-20-12-8-9-13-22(20)19-10-6-5-7-11-19)31-17-18(2)30-28(35-14-15-36-34-3)25(31)24(21)26(32)27(29)33/h5-13,17H,4,14-16H2,1-3H3,(H2,29,33).
What are the key properties of 2-[7-ethyl-3-methyl-1-(2-methylperoxyethoxy)-6-[(2-phenylphenyl)methyl]pyrrolo[1,2-a]pyrazin-8-yl]-2-oxoacetamide?
2-[7-ethyl-3-methyl-1-(2-methylperoxyethoxy)-6-[(2-phenylphenyl)methyl]pyrrolo[1,2-a]pyrazin-8-yl]-2-oxoacetamide has a molecular weight of 487.56 g/mol, XLogP of 4.09, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-ethyl-3-methyl-1-(2-methylperoxyethoxy)-6-[(2-phenylphenyl)methyl]pyrrolo[1,2-a]pyrazin-8-yl]-2-oxoacetamide is sourced from PubChem (CID 21350114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).