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

C23H31N3O6S — CID 153363120

IUPACethane;ethyl 3-[4-(4-methylsulfonylphenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]propanoate
SMILESCC.CCOC(=O)CCc1cn(-c2ccc(S(C)(=O)=O)cc2)c(=O)c(N2CC3(COC3)C2)n1
InChIInChI=1S/C21H25N3O6S.C2H6/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;1-2/h5-8,10H,3-4,9,11-14H2,1-2H3;1-2H3
InChIKeyIRVHYARYASTSFA-UHFFFAOYSA-N
MW477.58 g/mol
LogP1.99
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 153363120) has the molecular formula C23H31N3O6S and a molecular weight of 477.58 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 CID153363120
Molecular FormulaC23H31N3O6S
Molecular Weight477.58 g/mol
Exact Mass477.19
IUPAC Nameethane;ethyl 3-[4-(4-methylsulfonylphenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]propanoate
SMILESCC.CCOC(=O)CCc1cn(-c2ccc(S(C)(=O)=O)cc2)c(=O)c(N2CC3(COC3)C2)n1
InChIInChI=1S/C21H25N3O6S.C2H6/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;1-2/h5-8,10H,3-4,9,11-14H2,1-2H3;1-2H3
InChIKeyIRVHYARYASTSFA-UHFFFAOYSA-N
XLogP1.99
TPSA107.80 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.58
LogP ≤ 51.99
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 153363120) 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.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 IRVHYARYASTSFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O6S.C2H6/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;1-2/h5-8,10H,3-4,9,11-14H2,1-2H3;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 477.58 g/mol, XLogP of 1.99, 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 153363120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).