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

C21H28N4O2 — CID 122688570

IUPAC4-[4-[2-(1-oxo-2-oxaspiro[4.5]decan-3-yl)ethyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1cnccc1N1CCN(CCC2CC3(CCCCC3)C(=O)O2)CC1
InChIInChI=1S/C21H28N4O2/c22-15-17-16-23-8-4-19(17)25-12-10-24(11-13-25)9-5-18-14-21(20(26)27-18)6-2-1-3-7-21/h4,8,16,18H,1-3,5-7,9-14H2
InChIKeyKLDQBWPGBFLWNY-UHFFFAOYSA-N
MW368.48 g/mol
LogP2.73
Rot. Bonds4

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

4-[4-[2-(1-oxo-2-oxaspiro[4.5]decan-3-yl)ethyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 122688570) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is 4-[4-[2-(1-oxo-2-oxaspiro[4.5]decan-3-yl)ethyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-[4-[2-(1-oxo-2-oxaspiro[4.5]decan-3-yl)ethyl]piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID122688570
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Name4-[4-[2-(1-oxo-2-oxaspiro[4.5]decan-3-yl)ethyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1cnccc1N1CCN(CCC2CC3(CCCCC3)C(=O)O2)CC1
InChIInChI=1S/C21H28N4O2/c22-15-17-16-23-8-4-19(17)25-12-10-24(11-13-25)9-5-18-14-21(20(26)27-18)6-2-1-3-7-21/h4,8,16,18H,1-3,5-7,9-14H2
InChIKeyKLDQBWPGBFLWNY-UHFFFAOYSA-N
XLogP2.73
TPSA69.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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]pyridine-3-carbonitrile?
The IUPAC name of 4-[4-[2-(1-oxo-2-oxaspiro[4.5]decan-3-yl)ethyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 122688570) is 4-[4-[2-(1-oxo-2-oxaspiro[4.5]decan-3-yl)ethyl]piperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 4-[4-[2-(1-oxo-2-oxaspiro[4.5]decan-3-yl)ethyl]piperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 4-[4-[2-(1-oxo-2-oxaspiro[4.5]decan-3-yl)ethyl]piperazin-1-yl]pyridine-3-carbonitrile is N#Cc1cnccc1N1CCN(CCC2CC3(CCCCC3)C(=O)O2)CC1.
What is the InChIKey of 4-[4-[2-(1-oxo-2-oxaspiro[4.5]decan-3-yl)ethyl]piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is KLDQBWPGBFLWNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2/c22-15-17-16-23-8-4-19(17)25-12-10-24(11-13-25)9-5-18-14-21(20(26)27-18)6-2-1-3-7-21/h4,8,16,18H,1-3,5-7,9-14H2.
What are the key properties of 4-[4-[2-(1-oxo-2-oxaspiro[4.5]decan-3-yl)ethyl]piperazin-1-yl]pyridine-3-carbonitrile?
4-[4-[2-(1-oxo-2-oxaspiro[4.5]decan-3-yl)ethyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 368.48 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 6 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]pyridine-3-carbonitrile is sourced from PubChem (CID 122688570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).