[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 2-(furan-2-yl)quinoline-4-carboxylate

C25H21N3O6 — CID 2434862

IUPAC[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 2-(furan-2-yl)quinoline-4-carboxylate
SMILESO=C(OCC(=O)N1CCN(C(=O)c2ccco2)CC1)c1cc(-c2ccco2)nc2ccccc12
InChIInChI=1S/C25H21N3O6/c29-23(27-9-11-28(12-10-27)24(30)22-8-4-14-33-22)16-34-25(31)18-15-20(21-7-3-13-32-21)26-19-6-2-1-5-17(18)19/h1-8,13-15H,9-12,16H2
InChIKeyHMSBOTBYKOECEA-UHFFFAOYSA-N
MW459.46 g/mol
LogP3.23
Rot. Bonds5

About [2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 2-(furan-2-yl)quinoline-4-carboxylate

[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 2-(furan-2-yl)quinoline-4-carboxylate (PubChem CID 2434862) has the molecular formula C25H21N3O6 and a molecular weight of 459.46 g/mol. Its IUPAC name is [2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 2-(furan-2-yl)quinoline-4-carboxylate.

Molecular Properties

Compound Name[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 2-(furan-2-yl)quinoline-4-carboxylate
PubChem CID2434862
Molecular FormulaC25H21N3O6
Molecular Weight459.46 g/mol
Exact Mass459.14
IUPAC Name[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 2-(furan-2-yl)quinoline-4-carboxylate
SMILESO=C(OCC(=O)N1CCN(C(=O)c2ccco2)CC1)c1cc(-c2ccco2)nc2ccccc12
InChIInChI=1S/C25H21N3O6/c29-23(27-9-11-28(12-10-27)24(30)22-8-4-14-33-22)16-34-25(31)18-15-20(21-7-3-13-32-21)26-19-6-2-1-5-17(18)19/h1-8,13-15H,9-12,16H2
InChIKeyHMSBOTBYKOECEA-UHFFFAOYSA-N
XLogP3.23
TPSA106.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.46
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 2-(furan-2-yl)quinoline-4-carboxylate?
The IUPAC name of [2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 2-(furan-2-yl)quinoline-4-carboxylate (CID 2434862) is [2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 2-(furan-2-yl)quinoline-4-carboxylate.
What is the SMILES notation for [2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 2-(furan-2-yl)quinoline-4-carboxylate?
The canonical SMILES for [2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 2-(furan-2-yl)quinoline-4-carboxylate is O=C(OCC(=O)N1CCN(C(=O)c2ccco2)CC1)c1cc(-c2ccco2)nc2ccccc12.
What is the InChIKey of [2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 2-(furan-2-yl)quinoline-4-carboxylate?
The InChIKey is HMSBOTBYKOECEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O6/c29-23(27-9-11-28(12-10-27)24(30)22-8-4-14-33-22)16-34-25(31)18-15-20(21-7-3-13-32-21)26-19-6-2-1-5-17(18)19/h1-8,13-15H,9-12,16H2.
What are the key properties of [2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 2-(furan-2-yl)quinoline-4-carboxylate?
[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 2-(furan-2-yl)quinoline-4-carboxylate has a molecular weight of 459.46 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 2-(furan-2-yl)quinoline-4-carboxylate is sourced from PubChem (CID 2434862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).