4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(pyridin-4-ylmethyl)quinoline-3-carbonitrile

C25H21N5O3 — CID 58799249

IUPAC4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(pyridin-4-ylmethyl)quinoline-3-carbonitrile
SMILESN#Cc1c(N2CCN(C(=O)c3ccco3)CC2)c2ccccc2n(Cc2ccncc2)c1=O
InChIInChI=1S/C25H21N5O3/c26-16-20-23(28-11-13-29(14-12-28)25(32)22-6-3-15-33-22)19-4-1-2-5-21(19)30(24(20)31)17-18-7-9-27-10-8-18/h1-10,15H,11-14,17H2
InChIKeyKVPQIVDSMVTTMP-UHFFFAOYSA-N
MW439.48 g/mol
LogP2.87
Rot. Bonds4

About 4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(pyridin-4-ylmethyl)quinoline-3-carbonitrile

4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(pyridin-4-ylmethyl)quinoline-3-carbonitrile (PubChem CID 58799249) has the molecular formula C25H21N5O3 and a molecular weight of 439.48 g/mol. Its IUPAC name is 4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(pyridin-4-ylmethyl)quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(pyridin-4-ylmethyl)quinoline-3-carbonitrile
PubChem CID58799249
Molecular FormulaC25H21N5O3
Molecular Weight439.48 g/mol
Exact Mass439.16
IUPAC Name4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(pyridin-4-ylmethyl)quinoline-3-carbonitrile
SMILESN#Cc1c(N2CCN(C(=O)c3ccco3)CC2)c2ccccc2n(Cc2ccncc2)c1=O
InChIInChI=1S/C25H21N5O3/c26-16-20-23(28-11-13-29(14-12-28)25(32)22-6-3-15-33-22)19-4-1-2-5-21(19)30(24(20)31)17-18-7-9-27-10-8-18/h1-10,15H,11-14,17H2
InChIKeyKVPQIVDSMVTTMP-UHFFFAOYSA-N
XLogP2.87
TPSA95.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.48
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(pyridin-4-ylmethyl)quinoline-3-carbonitrile?
The IUPAC name of 4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(pyridin-4-ylmethyl)quinoline-3-carbonitrile (CID 58799249) is 4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(pyridin-4-ylmethyl)quinoline-3-carbonitrile.
What is the SMILES notation for 4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(pyridin-4-ylmethyl)quinoline-3-carbonitrile?
The canonical SMILES for 4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(pyridin-4-ylmethyl)quinoline-3-carbonitrile is N#Cc1c(N2CCN(C(=O)c3ccco3)CC2)c2ccccc2n(Cc2ccncc2)c1=O.
What is the InChIKey of 4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(pyridin-4-ylmethyl)quinoline-3-carbonitrile?
The InChIKey is KVPQIVDSMVTTMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O3/c26-16-20-23(28-11-13-29(14-12-28)25(32)22-6-3-15-33-22)19-4-1-2-5-21(19)30(24(20)31)17-18-7-9-27-10-8-18/h1-10,15H,11-14,17H2.
What are the key properties of 4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(pyridin-4-ylmethyl)quinoline-3-carbonitrile?
4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(pyridin-4-ylmethyl)quinoline-3-carbonitrile has a molecular weight of 439.48 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(pyridin-4-ylmethyl)quinoline-3-carbonitrile is sourced from PubChem (CID 58799249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).