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

C17H30N4O4 — CID 70727405

IUPAC3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-(2-hydroxyacetyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCCN1CCN(CCN2CC3(CCN(C(=O)CO)CC3)OC2=O)CC1
InChIInChI=1S/C17H30N4O4/c1-2-18-7-9-19(10-8-18)11-12-21-14-17(25-16(21)24)3-5-20(6-4-17)15(23)13-22/h22H,2-14H2,1H3
InChIKeyDYWDBDWMNIJHBL-UHFFFAOYSA-N
MW354.45 g/mol
LogP-0.57
Rot. Bonds5

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

3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-(2-hydroxyacetyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one (PubChem CID 70727405) has the molecular formula C17H30N4O4 and a molecular weight of 354.45 g/mol. Its IUPAC name is 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-(2-hydroxyacetyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-(2-hydroxyacetyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
PubChem CID70727405
Molecular FormulaC17H30N4O4
Molecular Weight354.45 g/mol
Exact Mass354.23
IUPAC Name3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-(2-hydroxyacetyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCCN1CCN(CCN2CC3(CCN(C(=O)CO)CC3)OC2=O)CC1
InChIInChI=1S/C17H30N4O4/c1-2-18-7-9-19(10-8-18)11-12-21-14-17(25-16(21)24)3-5-20(6-4-17)15(23)13-22/h22H,2-14H2,1H3
InChIKeyDYWDBDWMNIJHBL-UHFFFAOYSA-N
XLogP-0.57
TPSA76.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 5-0.57
H-Bond Donors ≤ 51
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-(2-hydroxyacetyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The IUPAC name of 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-(2-hydroxyacetyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one (CID 70727405) is 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-(2-hydroxyacetyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-(2-hydroxyacetyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-(2-hydroxyacetyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one is CCN1CCN(CCN2CC3(CCN(C(=O)CO)CC3)OC2=O)CC1.
What is the InChIKey of 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-(2-hydroxyacetyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The InChIKey is DYWDBDWMNIJHBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O4/c1-2-18-7-9-19(10-8-18)11-12-21-14-17(25-16(21)24)3-5-20(6-4-17)15(23)13-22/h22H,2-14H2,1H3.
What are the key properties of 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-(2-hydroxyacetyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-(2-hydroxyacetyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one has a molecular weight of 354.45 g/mol, XLogP of -0.57, 5 rotatable bonds, 1 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-(2-hydroxyacetyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 70727405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).