2-ethylhexyl 3-[6-(hydroxymethyl)-5-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]sulfanylpropanoate

C24H39N3O4S — CID 146477742

IUPAC2-ethylhexyl 3-[6-(hydroxymethyl)-5-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]sulfanylpropanoate
SMILESCCCCC(CC)COC(=O)CCSc1cnc(N2CCC3(CCOC3)CC2)c(CO)n1
InChIInChI=1S/C24H39N3O4S/c1-3-5-6-19(4-2)17-31-22(29)7-14-32-21-15-25-23(20(16-28)26-21)27-11-8-24(9-12-27)10-13-30-18-24/h15,19,28H,3-14,16-18H2,1-2H3
InChIKeyMAJFBOHEQOQUIF-UHFFFAOYSA-N
MW465.66 g/mol
LogP4.22
Rot. Bonds12

About 2-ethylhexyl 3-[6-(hydroxymethyl)-5-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]sulfanylpropanoate

2-ethylhexyl 3-[6-(hydroxymethyl)-5-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]sulfanylpropanoate (PubChem CID 146477742) has the molecular formula C24H39N3O4S and a molecular weight of 465.66 g/mol. Its IUPAC name is 2-ethylhexyl 3-[6-(hydroxymethyl)-5-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]sulfanylpropanoate.

Molecular Properties

Compound Name2-ethylhexyl 3-[6-(hydroxymethyl)-5-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]sulfanylpropanoate
PubChem CID146477742
Molecular FormulaC24H39N3O4S
Molecular Weight465.66 g/mol
Exact Mass465.27
IUPAC Name2-ethylhexyl 3-[6-(hydroxymethyl)-5-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]sulfanylpropanoate
SMILESCCCCC(CC)COC(=O)CCSc1cnc(N2CCC3(CCOC3)CC2)c(CO)n1
InChIInChI=1S/C24H39N3O4S/c1-3-5-6-19(4-2)17-31-22(29)7-14-32-21-15-25-23(20(16-28)26-21)27-11-8-24(9-12-27)10-13-30-18-24/h15,19,28H,3-14,16-18H2,1-2H3
InChIKeyMAJFBOHEQOQUIF-UHFFFAOYSA-N
XLogP4.22
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.66
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-ethylhexyl 3-[[2-(azetidin-1-yl)-3-chloro-4-pyridinyl]sulfanyl]propanoate
CID 150312948
2-ethylhexyl 3-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]propanoate
CID 59581106
2-ethylhexyl 3-(1H-pyrazol-4-ylsulfanyl)propanoate
CID 168951446
2-ethylhexyl 3-[3-[4-(methoxyiminomethyl)oxan-4-yl]phenyl]sulfanylpropanoate
CID 86613823
2-ethylhexyl 3-[3-(1-ethylpyrazol-4-yl)-5-methoxyphenyl]sulfanylpropanoate
CID 138618914
2-ethylhexyl 3-[[2-[3-cyano-3-(hydroxymethyl)azetidin-1-yl]-4-pyridinyl]sulfanyl]propanoate
CID 168832102
2-ethylhexyl 3-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]propanoate
CID 134182980
2-ethylhexyl 3-(3,8-dichloroimidazo[1,2-a]pyridin-7-yl)sulfanylpropanoate
CID 169177957
2-ethylhexyl 3-[(7-bromo-2,3-dihydro-1-benzofuran-5-yl)sulfanyl]propanoate
CID 59581037
2-ethylhexyl 3-[[5-(cyclohexa-1,5-dien-1-ylmethoxy)-6-nitro-2-pyridinyl]sulfanyl]propanoate
CID 153335696
2-ethylhexyl 3-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)sulfanyl]propanoate
CID 168898247
tert-butyl carbamate;methyl 5-chloro-3-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazine-2-carboxylate
CID 153359755

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 3-[6-(hydroxymethyl)-5-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]sulfanylpropanoate?
The IUPAC name of 2-ethylhexyl 3-[6-(hydroxymethyl)-5-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]sulfanylpropanoate (CID 146477742) is 2-ethylhexyl 3-[6-(hydroxymethyl)-5-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]sulfanylpropanoate.
What is the SMILES notation for 2-ethylhexyl 3-[6-(hydroxymethyl)-5-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]sulfanylpropanoate?
The canonical SMILES for 2-ethylhexyl 3-[6-(hydroxymethyl)-5-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]sulfanylpropanoate is CCCCC(CC)COC(=O)CCSc1cnc(N2CCC3(CCOC3)CC2)c(CO)n1.
What is the InChIKey of 2-ethylhexyl 3-[6-(hydroxymethyl)-5-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]sulfanylpropanoate?
The InChIKey is MAJFBOHEQOQUIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N3O4S/c1-3-5-6-19(4-2)17-31-22(29)7-14-32-21-15-25-23(20(16-28)26-21)27-11-8-24(9-12-27)10-13-30-18-24/h15,19,28H,3-14,16-18H2,1-2H3.
What are the key properties of 2-ethylhexyl 3-[6-(hydroxymethyl)-5-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]sulfanylpropanoate?
2-ethylhexyl 3-[6-(hydroxymethyl)-5-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]sulfanylpropanoate has a molecular weight of 465.66 g/mol, XLogP of 4.22, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 3-[6-(hydroxymethyl)-5-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]sulfanylpropanoate is sourced from PubChem (CID 146477742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).