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

C21H25N3O6S — CID 146243051

IUPACethyl 3-[4-(4-methylsulfonylphenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]propanoate
SMILESCCOC(=O)CCc1cn(-c2ccc(S(C)(=O)=O)cc2)c(=O)c(N2CC3(COC3)C2)n1
InChIInChI=1S/C21H25N3O6S/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/h5-8,10H,3-4,9,11-14H2,1-2H3
InChIKeySNJZMMRMTDJFQZ-UHFFFAOYSA-N
MW447.51 g/mol
LogP0.97
Rot. Bonds7

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

ethyl 3-[4-(4-methylsulfonylphenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]propanoate (PubChem CID 146243051) has the molecular formula C21H25N3O6S and a molecular weight of 447.51 g/mol. Its IUPAC name is ethyl 3-[4-(4-methylsulfonylphenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-(4-methylsulfonylphenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]propanoate
PubChem CID146243051
Molecular FormulaC21H25N3O6S
Molecular Weight447.51 g/mol
Exact Mass447.15
IUPAC Nameethyl 3-[4-(4-methylsulfonylphenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]propanoate
SMILESCCOC(=O)CCc1cn(-c2ccc(S(C)(=O)=O)cc2)c(=O)c(N2CC3(COC3)C2)n1
InChIInChI=1S/C21H25N3O6S/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/h5-8,10H,3-4,9,11-14H2,1-2H3
InChIKeySNJZMMRMTDJFQZ-UHFFFAOYSA-N
XLogP0.97
TPSA107.80 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 3-[4-(4-methylsulfonylphenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl 3-[4-(4-fluorophenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]propanoate
CID 146243061
5-(3-Hydroxypropyl)-1-(4-methylsulfonylphenyl)-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrazin-2-one
CID 146242939
Ethyl 3-[4-[4-(dimethylsulfamoyl)phenyl]-6-(4-methylpiperazin-1-yl)-5-oxopyrazin-2-yl]propanoate
CID 146242951
(E)-3-[4-(4-methylsulfonylphenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]prop-2-enoic acid
CID 146242953
4-[4-[4-(Dimethylsulfamoyl)phenyl]-6-(3-ethoxy-3-oxopropyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylic acid
CID 146242963
3-[4-(4-Methylsulfonylphenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]propanal
CID 146242986
5-(3-Aminopropyl)-1-(4-methylsulfonylphenyl)-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrazin-2-one
CID 146251812
Tert-butyl 4-[4-[4-(dimethylsulfamoyl)phenyl]-6-(3-ethoxy-3-oxopropyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylate
CID 146251815
ethyl (E)-3-[4-(4-methylsulfonylphenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]prop-2-enoate
CID 146251921
3-[4-(4-Methylsulfonylphenyl)-6-morpholin-4-yl-5-oxopyrazin-2-yl]propanal
CID 146251923
Ethyl 3-[4-(4-methylsulfonylphenyl)-6-morpholin-4-yl-5-oxopyrazin-2-yl]propanoate
CID 146251932
Tert-butyl 4-[4-[4-(dimethylsulfamoyl)phenyl]-6-(3-ethoxy-3-oxopropyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylate;methane
CID 153363022

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(4-methylsulfonylphenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]propanoate?
The IUPAC name of ethyl 3-[4-(4-methylsulfonylphenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]propanoate (CID 146243051) is 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 ethyl 3-[4-(4-methylsulfonylphenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]propanoate?
The canonical SMILES for ethyl 3-[4-(4-methylsulfonylphenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]propanoate is CCOC(=O)CCc1cn(-c2ccc(S(C)(=O)=O)cc2)c(=O)c(N2CC3(COC3)C2)n1.
What is the InChIKey of ethyl 3-[4-(4-methylsulfonylphenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]propanoate?
The InChIKey is SNJZMMRMTDJFQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O6S/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/h5-8,10H,3-4,9,11-14H2,1-2H3.
What are the key properties of ethyl 3-[4-(4-methylsulfonylphenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]propanoate?
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 447.51 g/mol, XLogP of 0.97, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 146243051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).