ethyl 4-[3,4-dioxo-2-(4-pyridin-2-ylpiperazin-1-yl)cyclobuten-1-yl]piperazine-1-carboxylate

C20H25N5O4 — CID 5307747

IUPACethyl 4-[3,4-dioxo-2-(4-pyridin-2-ylpiperazin-1-yl)cyclobuten-1-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2c(N3CCN(c4ccccn4)CC3)c(=O)c2=O)CC1
InChIInChI=1S/C20H25N5O4/c1-2-29-20(28)25-13-11-24(12-14-25)17-16(18(26)19(17)27)23-9-7-22(8-10-23)15-5-3-4-6-21-15/h3-6H,2,7-14H2,1H3
InChIKeyHQXOSLPSKFHEQL-UHFFFAOYSA-N
MW399.45 g/mol
LogP0.28
Rot. Bonds4

About ethyl 4-[3,4-dioxo-2-(4-pyridin-2-ylpiperazin-1-yl)cyclobuten-1-yl]piperazine-1-carboxylate

ethyl 4-[3,4-dioxo-2-(4-pyridin-2-ylpiperazin-1-yl)cyclobuten-1-yl]piperazine-1-carboxylate (PubChem CID 5307747) has the molecular formula C20H25N5O4 and a molecular weight of 399.45 g/mol. Its IUPAC name is ethyl 4-[3,4-dioxo-2-(4-pyridin-2-ylpiperazin-1-yl)cyclobuten-1-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3,4-dioxo-2-(4-pyridin-2-ylpiperazin-1-yl)cyclobuten-1-yl]piperazine-1-carboxylate
PubChem CID5307747
Molecular FormulaC20H25N5O4
Molecular Weight399.45 g/mol
Exact Mass399.19
IUPAC Nameethyl 4-[3,4-dioxo-2-(4-pyridin-2-ylpiperazin-1-yl)cyclobuten-1-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2c(N3CCN(c4ccccn4)CC3)c(=O)c2=O)CC1
InChIInChI=1S/C20H25N5O4/c1-2-29-20(28)25-13-11-24(12-14-25)17-16(18(26)19(17)27)23-9-7-22(8-10-23)15-5-3-4-6-21-15/h3-6H,2,7-14H2,1H3
InChIKeyHQXOSLPSKFHEQL-UHFFFAOYSA-N
XLogP0.28
TPSA86.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[3,4-dioxo-2-(4-pyridin-2-ylpiperazin-1-yl)cyclobuten-1-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3,4-dioxo-2-(4-pyridin-2-ylpiperazin-1-yl)cyclobuten-1-yl]piperazine-1-carboxylate (CID 5307747) is ethyl 4-[3,4-dioxo-2-(4-pyridin-2-ylpiperazin-1-yl)cyclobuten-1-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3,4-dioxo-2-(4-pyridin-2-ylpiperazin-1-yl)cyclobuten-1-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3,4-dioxo-2-(4-pyridin-2-ylpiperazin-1-yl)cyclobuten-1-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2c(N3CCN(c4ccccn4)CC3)c(=O)c2=O)CC1.
What is the InChIKey of ethyl 4-[3,4-dioxo-2-(4-pyridin-2-ylpiperazin-1-yl)cyclobuten-1-yl]piperazine-1-carboxylate?
The InChIKey is HQXOSLPSKFHEQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O4/c1-2-29-20(28)25-13-11-24(12-14-25)17-16(18(26)19(17)27)23-9-7-22(8-10-23)15-5-3-4-6-21-15/h3-6H,2,7-14H2,1H3.
What are the key properties of ethyl 4-[3,4-dioxo-2-(4-pyridin-2-ylpiperazin-1-yl)cyclobuten-1-yl]piperazine-1-carboxylate?
ethyl 4-[3,4-dioxo-2-(4-pyridin-2-ylpiperazin-1-yl)cyclobuten-1-yl]piperazine-1-carboxylate has a molecular weight of 399.45 g/mol, XLogP of 0.28, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3,4-dioxo-2-(4-pyridin-2-ylpiperazin-1-yl)cyclobuten-1-yl]piperazine-1-carboxylate is sourced from PubChem (CID 5307747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).