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

C21H23N3O6S — CID 146251921

IUPACethyl (E)-3-[4-(4-methylsulfonylphenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cn(-c2ccc(S(C)(=O)=O)cc2)c(=O)c(N2CC3(COC3)C2)n1
InChIInChI=1S/C21H23N3O6S/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/h4-10H,3,11-14H2,1-2H3/b9-4+
InChIKeyQTPUYYQPDNBZRM-RUDMXATFSA-N
MW445.50 g/mol
LogP1.05
Rot. Bonds6

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

ethyl (E)-3-[4-(4-methylsulfonylphenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]prop-2-enoate (PubChem CID 146251921) has the molecular formula C21H23N3O6S and a molecular weight of 445.50 g/mol. Its IUPAC name is ethyl (E)-3-[4-(4-methylsulfonylphenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-(4-methylsulfonylphenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]prop-2-enoate
PubChem CID146251921
Molecular FormulaC21H23N3O6S
Molecular Weight445.50 g/mol
Exact Mass445.13
IUPAC Nameethyl (E)-3-[4-(4-methylsulfonylphenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cn(-c2ccc(S(C)(=O)=O)cc2)c(=O)c(N2CC3(COC3)C2)n1
InChIInChI=1S/C21H23N3O6S/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/h4-10H,3,11-14H2,1-2H3/b9-4+
InChIKeyQTPUYYQPDNBZRM-RUDMXATFSA-N
XLogP1.05
TPSA107.80 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[4-[4-(dimethylsulfamoyl)phenyl]-6-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-oxopyrazin-2-yl]piperazine-1-carboxylic acid
CID 146243087
ethyl (Z)-3-(4-methylsulfonylphenyl)prop-2-enoate
CID 86308026
4-[5-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-2-oxopyrazin-1-yl]benzonitrile
CID 150727167
ethyl (E)-3-[4-methyl-6-(4-methylpiperazin-1-yl)-5-oxopyrazin-2-yl]prop-2-enoate
CID 153363112
ethyl 3-(4-morpholin-4-ylphenyl)prop-2-enoate
CID 134129593
ethyl 3-[4-(azepan-1-yl)phenyl]prop-2-enoate
CID 66815552
ethyl (E)-3-[5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]prop-2-enoate
CID 67976021
ethyl 3-(6-carbamoyl-2-pyridinyl)prop-2-enoate
CID 169480330
ethyl (E)-3-(2-methylpyrazol-3-yl)prop-2-enoate
CID 77230263
3-[6-(3-ethoxy-3-oxoprop-1-enyl)-2-pyridinyl]prop-2-enoic acid
CID 67083970
ethyl 3-(1-methyltriazol-4-yl)prop-2-enoate
CID 123774652
ethyl 3-(6-amino-2-pyridinyl)prop-2-enoate
CID 169480000

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-(4-methylsulfonylphenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]prop-2-enoate?
The IUPAC name of 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) is ethyl (E)-3-[4-(4-methylsulfonylphenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-(4-methylsulfonylphenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-(4-methylsulfonylphenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]prop-2-enoate is CCOC(=O)/C=C/c1cn(-c2ccc(S(C)(=O)=O)cc2)c(=O)c(N2CC3(COC3)C2)n1.
What is the InChIKey of ethyl (E)-3-[4-(4-methylsulfonylphenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]prop-2-enoate?
The InChIKey is QTPUYYQPDNBZRM-RUDMXATFSA-N. The full InChI is InChI=1S/C21H23N3O6S/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/h4-10H,3,11-14H2,1-2H3/b9-4+.
What are the key properties of ethyl (E)-3-[4-(4-methylsulfonylphenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]prop-2-enoate?
ethyl (E)-3-[4-(4-methylsulfonylphenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]prop-2-enoate has a molecular weight of 445.50 g/mol, XLogP of 1.05, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-(4-methylsulfonylphenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]prop-2-enoate is sourced from PubChem (CID 146251921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).