4-[4-[2-(1-oxo-2-oxaspiro[4.5]decan-3-yl)ethyl]piperazin-1-yl]benzonitrile

C22H29N3O2 — CID 86272894

IUPAC4-[4-[2-(1-oxo-2-oxaspiro[4.5]decan-3-yl)ethyl]piperazin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCN(CCC3CC4(CCCCC4)C(=O)O3)CC2)cc1
InChIInChI=1S/C22H29N3O2/c23-17-18-4-6-19(7-5-18)25-14-12-24(13-15-25)11-8-20-16-22(21(26)27-20)9-2-1-3-10-22/h4-7,20H,1-3,8-16H2
InChIKeyJDFVWGFDCKYPHD-UHFFFAOYSA-N
MW367.49 g/mol
LogP3.34
Rot. Bonds4

About 4-[4-[2-(1-oxo-2-oxaspiro[4.5]decan-3-yl)ethyl]piperazin-1-yl]benzonitrile

4-[4-[2-(1-oxo-2-oxaspiro[4.5]decan-3-yl)ethyl]piperazin-1-yl]benzonitrile (PubChem CID 86272894) has the molecular formula C22H29N3O2 and a molecular weight of 367.49 g/mol. Its IUPAC name is 4-[4-[2-(1-oxo-2-oxaspiro[4.5]decan-3-yl)ethyl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[2-(1-oxo-2-oxaspiro[4.5]decan-3-yl)ethyl]piperazin-1-yl]benzonitrile
PubChem CID86272894
Molecular FormulaC22H29N3O2
Molecular Weight367.49 g/mol
Exact Mass367.23
IUPAC Name4-[4-[2-(1-oxo-2-oxaspiro[4.5]decan-3-yl)ethyl]piperazin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCN(CCC3CC4(CCCCC4)C(=O)O3)CC2)cc1
InChIInChI=1S/C22H29N3O2/c23-17-18-4-6-19(7-5-18)25-14-12-24(13-15-25)11-8-20-16-22(21(26)27-20)9-2-1-3-10-22/h4-7,20H,1-3,8-16H2
InChIKeyJDFVWGFDCKYPHD-UHFFFAOYSA-N
XLogP3.34
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(1-oxo-2-oxaspiro[4.5]decan-3-yl)ethyl]piperazin-1-yl]benzonitrile?
The IUPAC name of 4-[4-[2-(1-oxo-2-oxaspiro[4.5]decan-3-yl)ethyl]piperazin-1-yl]benzonitrile (CID 86272894) is 4-[4-[2-(1-oxo-2-oxaspiro[4.5]decan-3-yl)ethyl]piperazin-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-[2-(1-oxo-2-oxaspiro[4.5]decan-3-yl)ethyl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 4-[4-[2-(1-oxo-2-oxaspiro[4.5]decan-3-yl)ethyl]piperazin-1-yl]benzonitrile is N#Cc1ccc(N2CCN(CCC3CC4(CCCCC4)C(=O)O3)CC2)cc1.
What is the InChIKey of 4-[4-[2-(1-oxo-2-oxaspiro[4.5]decan-3-yl)ethyl]piperazin-1-yl]benzonitrile?
The InChIKey is JDFVWGFDCKYPHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O2/c23-17-18-4-6-19(7-5-18)25-14-12-24(13-15-25)11-8-20-16-22(21(26)27-20)9-2-1-3-10-22/h4-7,20H,1-3,8-16H2.
What are the key properties of 4-[4-[2-(1-oxo-2-oxaspiro[4.5]decan-3-yl)ethyl]piperazin-1-yl]benzonitrile?
4-[4-[2-(1-oxo-2-oxaspiro[4.5]decan-3-yl)ethyl]piperazin-1-yl]benzonitrile has a molecular weight of 367.49 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(1-oxo-2-oxaspiro[4.5]decan-3-yl)ethyl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 86272894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).