3-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]-2-oxaspiro[4.5]decan-1-one

C20H29N3O2 — CID 86272660

IUPAC3-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]-2-oxaspiro[4.5]decan-1-one
SMILESO=C1OC(CCN2CCN(c3ccncc3)CC2)CC12CCCCC2
InChIInChI=1S/C20H29N3O2/c24-19-20(7-2-1-3-8-20)16-18(25-19)6-11-22-12-14-23(15-13-22)17-4-9-21-10-5-17/h4-5,9-10,18H,1-3,6-8,11-16H2
InChIKeyHTZJHLUZPZESFH-UHFFFAOYSA-N
MW343.47 g/mol
LogP2.86
Rot. Bonds4

About 3-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]-2-oxaspiro[4.5]decan-1-one

3-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]-2-oxaspiro[4.5]decan-1-one (PubChem CID 86272660) has the molecular formula C20H29N3O2 and a molecular weight of 343.47 g/mol. Its IUPAC name is 3-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]-2-oxaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name3-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]-2-oxaspiro[4.5]decan-1-one
PubChem CID86272660
Molecular FormulaC20H29N3O2
Molecular Weight343.47 g/mol
Exact Mass343.23
IUPAC Name3-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]-2-oxaspiro[4.5]decan-1-one
SMILESO=C1OC(CCN2CCN(c3ccncc3)CC2)CC12CCCCC2
InChIInChI=1S/C20H29N3O2/c24-19-20(7-2-1-3-8-20)16-18(25-19)6-11-22-12-14-23(15-13-22)17-4-9-21-10-5-17/h4-5,9-10,18H,1-3,6-8,11-16H2
InChIKeyHTZJHLUZPZESFH-UHFFFAOYSA-N
XLogP2.86
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]-2-oxaspiro[4.5]decan-1-one with MolForge

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Related Compounds

7-Oxo-7-(8-pyridin-4-yl-2,8-diaza-spiro[4.5]dec-2-yl)-heptanoic acid
CID 9885197
8-Oxo-8-(8-pyridin-4-yl-2,8-diaza-spiro[4.5]dec-2-yl)-octanoic acid
CID 9929455
Ethyl 3-benzyl-1-(pyridin-2-ylmethyl)piperidine-3-carboxylate
CID 16188669
Ethyl 4-(2-phenylethyl)-1-(pyridin-2-ylmethyl)piperidine-4-carboxylate
CID 16190550
ethyl 4-benzyl-1-[(1-pyridin-3-yl-1H-pyrrol-2-yl)methyl]piperidine-4-carboxylate
CID 16191853
(3-Pyridin-4-yl-3-aza-spiro[5.5]undec-9-yloxy)-acetic acid
CID 44459649
Ethyl 3-benzyl-1-(pyridin-4-ylmethyl)piperidine-3-carboxylate
CID 16191201
US10961249, Entry 2
CID 135337909
US10961249, Entry 7
CID 135337952
US10961249, Entry 6
CID 135338017
US10961249, Entry 3
CID 135338382
US10961249, Entry 9
CID 142436848

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]-2-oxaspiro[4.5]decan-1-one?
The IUPAC name of 3-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]-2-oxaspiro[4.5]decan-1-one (CID 86272660) is 3-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]-2-oxaspiro[4.5]decan-1-one.
What is the SMILES notation for 3-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]-2-oxaspiro[4.5]decan-1-one?
The canonical SMILES for 3-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]-2-oxaspiro[4.5]decan-1-one is O=C1OC(CCN2CCN(c3ccncc3)CC2)CC12CCCCC2.
What is the InChIKey of 3-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]-2-oxaspiro[4.5]decan-1-one?
The InChIKey is HTZJHLUZPZESFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O2/c24-19-20(7-2-1-3-8-20)16-18(25-19)6-11-22-12-14-23(15-13-22)17-4-9-21-10-5-17/h4-5,9-10,18H,1-3,6-8,11-16H2.
What are the key properties of 3-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]-2-oxaspiro[4.5]decan-1-one?
3-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]-2-oxaspiro[4.5]decan-1-one has a molecular weight of 343.47 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]-2-oxaspiro[4.5]decan-1-one is sourced from PubChem (CID 86272660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).