ethyl 1-[3,4-dioxo-2-[2-(4-phenylpiperazin-1-yl)ethylamino]cyclobuten-1-yl]piperidine-4-carboxylate

C24H32N4O4 — CID 5309761

IUPACethyl 1-[3,4-dioxo-2-[2-(4-phenylpiperazin-1-yl)ethylamino]cyclobuten-1-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2c(NCCN3CCN(c4ccccc4)CC3)c(=O)c2=O)CC1
InChIInChI=1S/C24H32N4O4/c1-2-32-24(31)18-8-11-28(12-9-18)21-20(22(29)23(21)30)25-10-13-26-14-16-27(17-15-26)19-6-4-3-5-7-19/h3-7,18,25H,2,8-17H2,1H3
InChIKeySLJCVEBAGGLWGP-UHFFFAOYSA-N
MW440.54 g/mol
LogP1.30
Rot. Bonds8

About ethyl 1-[3,4-dioxo-2-[2-(4-phenylpiperazin-1-yl)ethylamino]cyclobuten-1-yl]piperidine-4-carboxylate

ethyl 1-[3,4-dioxo-2-[2-(4-phenylpiperazin-1-yl)ethylamino]cyclobuten-1-yl]piperidine-4-carboxylate (PubChem CID 5309761) has the molecular formula C24H32N4O4 and a molecular weight of 440.54 g/mol. Its IUPAC name is ethyl 1-[3,4-dioxo-2-[2-(4-phenylpiperazin-1-yl)ethylamino]cyclobuten-1-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3,4-dioxo-2-[2-(4-phenylpiperazin-1-yl)ethylamino]cyclobuten-1-yl]piperidine-4-carboxylate
PubChem CID5309761
Molecular FormulaC24H32N4O4
Molecular Weight440.54 g/mol
Exact Mass440.24
IUPAC Nameethyl 1-[3,4-dioxo-2-[2-(4-phenylpiperazin-1-yl)ethylamino]cyclobuten-1-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2c(NCCN3CCN(c4ccccc4)CC3)c(=O)c2=O)CC1
InChIInChI=1S/C24H32N4O4/c1-2-32-24(31)18-8-11-28(12-9-18)21-20(22(29)23(21)30)25-10-13-26-14-16-27(17-15-26)19-6-4-3-5-7-19/h3-7,18,25H,2,8-17H2,1H3
InChIKeySLJCVEBAGGLWGP-UHFFFAOYSA-N
XLogP1.30
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 51.30
H-Bond Donors ≤ 51
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 1-[3,4-dioxo-2-[2-(4-phenylpiperazin-1-yl)ethylamino]cyclobuten-1-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[3,4-dioxo-2-[2-(4-phenylpiperazin-1-yl)ethylamino]cyclobuten-1-yl]piperidine-4-carboxylate (CID 5309761) is ethyl 1-[3,4-dioxo-2-[2-(4-phenylpiperazin-1-yl)ethylamino]cyclobuten-1-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[3,4-dioxo-2-[2-(4-phenylpiperazin-1-yl)ethylamino]cyclobuten-1-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[3,4-dioxo-2-[2-(4-phenylpiperazin-1-yl)ethylamino]cyclobuten-1-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2c(NCCN3CCN(c4ccccc4)CC3)c(=O)c2=O)CC1.
What is the InChIKey of ethyl 1-[3,4-dioxo-2-[2-(4-phenylpiperazin-1-yl)ethylamino]cyclobuten-1-yl]piperidine-4-carboxylate?
The InChIKey is SLJCVEBAGGLWGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O4/c1-2-32-24(31)18-8-11-28(12-9-18)21-20(22(29)23(21)30)25-10-13-26-14-16-27(17-15-26)19-6-4-3-5-7-19/h3-7,18,25H,2,8-17H2,1H3.
What are the key properties of ethyl 1-[3,4-dioxo-2-[2-(4-phenylpiperazin-1-yl)ethylamino]cyclobuten-1-yl]piperidine-4-carboxylate?
ethyl 1-[3,4-dioxo-2-[2-(4-phenylpiperazin-1-yl)ethylamino]cyclobuten-1-yl]piperidine-4-carboxylate has a molecular weight of 440.54 g/mol, XLogP of 1.30, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3,4-dioxo-2-[2-(4-phenylpiperazin-1-yl)ethylamino]cyclobuten-1-yl]piperidine-4-carboxylate is sourced from PubChem (CID 5309761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).