ethyl 4-[[2-[4-(3,5-dimethylphenyl)-2,3-dioxopyrazin-1-yl]acetyl]amino]piperidine-1-carboxylate

C22H28N4O5 — CID 71802597

IUPACethyl 4-[[2-[4-(3,5-dimethylphenyl)-2,3-dioxopyrazin-1-yl]acetyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)Cn2ccn(-c3cc(C)cc(C)c3)c(=O)c2=O)CC1
InChIInChI=1S/C22H28N4O5/c1-4-31-22(30)24-7-5-17(6-8-24)23-19(27)14-25-9-10-26(21(29)20(25)28)18-12-15(2)11-16(3)13-18/h9-13,17H,4-8,14H2,1-3H3,(H,23,27)
InChIKeyBHHNNFDYPLDMIA-UHFFFAOYSA-N
MW428.49 g/mol
LogP1.35
Rot. Bonds5

About ethyl 4-[[2-[4-(3,5-dimethylphenyl)-2,3-dioxopyrazin-1-yl]acetyl]amino]piperidine-1-carboxylate

ethyl 4-[[2-[4-(3,5-dimethylphenyl)-2,3-dioxopyrazin-1-yl]acetyl]amino]piperidine-1-carboxylate (PubChem CID 71802597) has the molecular formula C22H28N4O5 and a molecular weight of 428.49 g/mol. Its IUPAC name is ethyl 4-[[2-[4-(3,5-dimethylphenyl)-2,3-dioxopyrazin-1-yl]acetyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[2-[4-(3,5-dimethylphenyl)-2,3-dioxopyrazin-1-yl]acetyl]amino]piperidine-1-carboxylate
PubChem CID71802597
Molecular FormulaC22H28N4O5
Molecular Weight428.49 g/mol
Exact Mass428.21
IUPAC Nameethyl 4-[[2-[4-(3,5-dimethylphenyl)-2,3-dioxopyrazin-1-yl]acetyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)Cn2ccn(-c3cc(C)cc(C)c3)c(=O)c2=O)CC1
InChIInChI=1S/C22H28N4O5/c1-4-31-22(30)24-7-5-17(6-8-24)23-19(27)14-25-9-10-26(21(29)20(25)28)18-12-15(2)11-16(3)13-18/h9-13,17H,4-8,14H2,1-3H3,(H,23,27)
InChIKeyBHHNNFDYPLDMIA-UHFFFAOYSA-N
XLogP1.35
TPSA102.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 4-[[2-[4-(3,5-dimethylphenyl)-2,3-dioxopyrazin-1-yl]acetyl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

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CID 108950241
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CID 108942733
ethyl 4-[(3-oxo-3-piperidin-1-ylpropanoyl)amino]piperidine-1-carboxylate
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CID 31844800
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CID 113167125
ethyl 4-[3-(cyclopropylamino)-3-oxopropanoyl]piperazine-1-carboxylate
CID 108941022
ethyl 4-[[4-[(1-ethoxycarbonylpiperidin-4-yl)carbamoyl]benzoyl]amino]piperidine-1-carboxylate
CID 24644255
ethyl 4-[3-(N-acetylanilino)propanoylamino]piperidine-1-carboxylate
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ethyl 4-[[2-(5-chloro-1,3-dioxoisoindol-2-yl)acetyl]amino]piperidine-1-carboxylate
CID 113201492
ethyl 4-[[3-(4-ethylpiperazin-1-yl)-3-oxopropanoyl]amino]piperidine-1-carboxylate
CID 108944536
ethyl 4-[[2-(2,5-dimethyl-1H-pyrrol-3-yl)acetyl]amino]piperidine-1-carboxylate
CID 110773503

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[4-(3,5-dimethylphenyl)-2,3-dioxopyrazin-1-yl]acetyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[2-[4-(3,5-dimethylphenyl)-2,3-dioxopyrazin-1-yl]acetyl]amino]piperidine-1-carboxylate (CID 71802597) is ethyl 4-[[2-[4-(3,5-dimethylphenyl)-2,3-dioxopyrazin-1-yl]acetyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[2-[4-(3,5-dimethylphenyl)-2,3-dioxopyrazin-1-yl]acetyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[2-[4-(3,5-dimethylphenyl)-2,3-dioxopyrazin-1-yl]acetyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)Cn2ccn(-c3cc(C)cc(C)c3)c(=O)c2=O)CC1.
What is the InChIKey of ethyl 4-[[2-[4-(3,5-dimethylphenyl)-2,3-dioxopyrazin-1-yl]acetyl]amino]piperidine-1-carboxylate?
The InChIKey is BHHNNFDYPLDMIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O5/c1-4-31-22(30)24-7-5-17(6-8-24)23-19(27)14-25-9-10-26(21(29)20(25)28)18-12-15(2)11-16(3)13-18/h9-13,17H,4-8,14H2,1-3H3,(H,23,27).
What are the key properties of ethyl 4-[[2-[4-(3,5-dimethylphenyl)-2,3-dioxopyrazin-1-yl]acetyl]amino]piperidine-1-carboxylate?
ethyl 4-[[2-[4-(3,5-dimethylphenyl)-2,3-dioxopyrazin-1-yl]acetyl]amino]piperidine-1-carboxylate has a molecular weight of 428.49 g/mol, XLogP of 1.35, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[4-(3,5-dimethylphenyl)-2,3-dioxopyrazin-1-yl]acetyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 71802597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).