3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-(oxan-4-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

C20H36N4O3 — CID 70704320

IUPAC3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-(oxan-4-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCCN1CCN(CCN2CC3(CCN(C4CCOCC4)CC3)OC2=O)CC1
InChIInChI=1S/C20H36N4O3/c1-2-21-9-11-22(12-10-21)13-14-24-17-20(27-19(24)25)5-7-23(8-6-20)18-3-15-26-16-4-18/h18H,2-17H2,1H3
InChIKeyALMFXMLUOSPQKB-UHFFFAOYSA-N
MW380.53 g/mol
LogP1.09
Rot. Bonds5

About 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-(oxan-4-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-(oxan-4-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one (PubChem CID 70704320) has the molecular formula C20H36N4O3 and a molecular weight of 380.53 g/mol. Its IUPAC name is 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-(oxan-4-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-(oxan-4-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
PubChem CID70704320
Molecular FormulaC20H36N4O3
Molecular Weight380.53 g/mol
Exact Mass380.28
IUPAC Name3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-(oxan-4-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCCN1CCN(CCN2CC3(CCN(C4CCOCC4)CC3)OC2=O)CC1
InChIInChI=1S/C20H36N4O3/c1-2-21-9-11-22(12-10-21)13-14-24-17-20(27-19(24)25)5-7-23(8-6-20)18-3-15-26-16-4-18/h18H,2-17H2,1H3
InChIKeyALMFXMLUOSPQKB-UHFFFAOYSA-N
XLogP1.09
TPSA48.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.53
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-(oxan-4-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The IUPAC name of 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-(oxan-4-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one (CID 70704320) is 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-(oxan-4-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-(oxan-4-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-(oxan-4-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one is CCN1CCN(CCN2CC3(CCN(C4CCOCC4)CC3)OC2=O)CC1.
What is the InChIKey of 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-(oxan-4-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The InChIKey is ALMFXMLUOSPQKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N4O3/c1-2-21-9-11-22(12-10-21)13-14-24-17-20(27-19(24)25)5-7-23(8-6-20)18-3-15-26-16-4-18/h18H,2-17H2,1H3.
What are the key properties of 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-(oxan-4-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-(oxan-4-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one has a molecular weight of 380.53 g/mol, XLogP of 1.09, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-(oxan-4-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 70704320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).