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

C21H25ClN4O5 — CID 71802600

IUPACethyl 4-[[2-[4-[(4-chlorophenyl)methyl]-2,3-dioxopyrazin-1-yl]acetyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)Cn2ccn(Cc3ccc(Cl)cc3)c(=O)c2=O)CC1
InChIInChI=1S/C21H25ClN4O5/c1-2-31-21(30)24-9-7-17(8-10-24)23-18(27)14-26-12-11-25(19(28)20(26)29)13-15-3-5-16(22)6-4-15/h3-6,11-12,17H,2,7-10,13-14H2,1H3,(H,23,27)
InChIKeyMKQPBIVWKMPJCT-UHFFFAOYSA-N
MW448.91 g/mol
LogP1.45
Rot. Bonds6

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

ethyl 4-[[2-[4-[(4-chlorophenyl)methyl]-2,3-dioxopyrazin-1-yl]acetyl]amino]piperidine-1-carboxylate (PubChem CID 71802600) has the molecular formula C21H25ClN4O5 and a molecular weight of 448.91 g/mol. Its IUPAC name is ethyl 4-[[2-[4-[(4-chlorophenyl)methyl]-2,3-dioxopyrazin-1-yl]acetyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[2-[4-[(4-chlorophenyl)methyl]-2,3-dioxopyrazin-1-yl]acetyl]amino]piperidine-1-carboxylate
PubChem CID71802600
Molecular FormulaC21H25ClN4O5
Molecular Weight448.91 g/mol
Exact Mass448.15
IUPAC Nameethyl 4-[[2-[4-[(4-chlorophenyl)methyl]-2,3-dioxopyrazin-1-yl]acetyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)Cn2ccn(Cc3ccc(Cl)cc3)c(=O)c2=O)CC1
InChIInChI=1S/C21H25ClN4O5/c1-2-31-21(30)24-9-7-17(8-10-24)23-18(27)14-26-12-11-25(19(28)20(26)29)13-15-3-5-16(22)6-4-15/h3-6,11-12,17H,2,7-10,13-14H2,1H3,(H,23,27)
InChIKeyMKQPBIVWKMPJCT-UHFFFAOYSA-N
XLogP1.45
TPSA102.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.91
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 ethyl 4-[[2-[4-[(4-chlorophenyl)methyl]-2,3-dioxopyrazin-1-yl]acetyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[2-[4-[(4-chlorophenyl)methyl]-2,3-dioxopyrazin-1-yl]acetyl]amino]piperidine-1-carboxylate (CID 71802600) is ethyl 4-[[2-[4-[(4-chlorophenyl)methyl]-2,3-dioxopyrazin-1-yl]acetyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[2-[4-[(4-chlorophenyl)methyl]-2,3-dioxopyrazin-1-yl]acetyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[2-[4-[(4-chlorophenyl)methyl]-2,3-dioxopyrazin-1-yl]acetyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)Cn2ccn(Cc3ccc(Cl)cc3)c(=O)c2=O)CC1.
What is the InChIKey of ethyl 4-[[2-[4-[(4-chlorophenyl)methyl]-2,3-dioxopyrazin-1-yl]acetyl]amino]piperidine-1-carboxylate?
The InChIKey is MKQPBIVWKMPJCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O5/c1-2-31-21(30)24-9-7-17(8-10-24)23-18(27)14-26-12-11-25(19(28)20(26)29)13-15-3-5-16(22)6-4-15/h3-6,11-12,17H,2,7-10,13-14H2,1H3,(H,23,27).
What are the key properties of ethyl 4-[[2-[4-[(4-chlorophenyl)methyl]-2,3-dioxopyrazin-1-yl]acetyl]amino]piperidine-1-carboxylate?
ethyl 4-[[2-[4-[(4-chlorophenyl)methyl]-2,3-dioxopyrazin-1-yl]acetyl]amino]piperidine-1-carboxylate has a molecular weight of 448.91 g/mol, XLogP of 1.45, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[4-[(4-chlorophenyl)methyl]-2,3-dioxopyrazin-1-yl]acetyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 71802600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).