ethane;ethyl 3-[4-(4-methylsulfonylphenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]propanoate

C25H37N3O6S — CID 153363124

IUPACethane;ethyl 3-[4-(4-methylsulfonylphenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]propanoate
SMILESCC.CC.CCOC(=O)CCc1cn(-c2ccc(S(C)(=O)=O)cc2)c(=O)c(N2CC3(COC3)C2)n1
InChIInChI=1S/C21H25N3O6S.2C2H6/c1-3-30-18(25)9-4-15-10-24(16-5-7-17(8-6-16)31(2,27)28)20(26)19(22-15)23-11-21(12-23)13-29-14-21;2*1-2/h5-8,10H,3-4,9,11-14H2,1-2H3;2*1-2H3
InChIKeyKTXGLCOIPYDJEV-UHFFFAOYSA-N
MW507.65 g/mol
LogP3.02
Rot. Bonds7

About ethane;ethyl 3-[4-(4-methylsulfonylphenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]propanoate

ethane;ethyl 3-[4-(4-methylsulfonylphenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]propanoate (PubChem CID 153363124) has the molecular formula C25H37N3O6S and a molecular weight of 507.65 g/mol. Its IUPAC name is ethane;ethyl 3-[4-(4-methylsulfonylphenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]propanoate.

Molecular Properties

Compound Nameethane;ethyl 3-[4-(4-methylsulfonylphenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]propanoate
PubChem CID153363124
Molecular FormulaC25H37N3O6S
Molecular Weight507.65 g/mol
Exact Mass507.24
IUPAC Nameethane;ethyl 3-[4-(4-methylsulfonylphenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]propanoate
SMILESCC.CC.CCOC(=O)CCc1cn(-c2ccc(S(C)(=O)=O)cc2)c(=O)c(N2CC3(COC3)C2)n1
InChIInChI=1S/C21H25N3O6S.2C2H6/c1-3-30-18(25)9-4-15-10-24(16-5-7-17(8-6-16)31(2,27)28)20(26)19(22-15)23-11-21(12-23)13-29-14-21;2*1-2/h5-8,10H,3-4,9,11-14H2,1-2H3;2*1-2H3
InChIKeyKTXGLCOIPYDJEV-UHFFFAOYSA-N
XLogP3.02
TPSA107.80 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.65
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 3-[4-(4-methylsulfonylphenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]propanoate?
The IUPAC name of ethane;ethyl 3-[4-(4-methylsulfonylphenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]propanoate (CID 153363124) is ethane;ethyl 3-[4-(4-methylsulfonylphenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]propanoate.
What is the SMILES notation for ethane;ethyl 3-[4-(4-methylsulfonylphenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]propanoate?
The canonical SMILES for ethane;ethyl 3-[4-(4-methylsulfonylphenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]propanoate is CC.CC.CCOC(=O)CCc1cn(-c2ccc(S(C)(=O)=O)cc2)c(=O)c(N2CC3(COC3)C2)n1.
What is the InChIKey of ethane;ethyl 3-[4-(4-methylsulfonylphenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]propanoate?
The InChIKey is KTXGLCOIPYDJEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O6S.2C2H6/c1-3-30-18(25)9-4-15-10-24(16-5-7-17(8-6-16)31(2,27)28)20(26)19(22-15)23-11-21(12-23)13-29-14-21;2*1-2/h5-8,10H,3-4,9,11-14H2,1-2H3;2*1-2H3.
What are the key properties of ethane;ethyl 3-[4-(4-methylsulfonylphenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]propanoate?
ethane;ethyl 3-[4-(4-methylsulfonylphenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]propanoate has a molecular weight of 507.65 g/mol, XLogP of 3.02, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 3-[4-(4-methylsulfonylphenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]propanoate is sourced from PubChem (CID 153363124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).