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

C19H19N3O6S — CID 146242953

IUPAC(E)-3-[4-(4-methylsulfonylphenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]prop-2-enoic acid
SMILESCS(=O)(=O)c1ccc(-n2cc(/C=C/C(=O)O)nc(N3CC4(COC4)C3)c2=O)cc1
InChIInChI=1S/C19H19N3O6S/c1-29(26,27)15-5-3-14(4-6-15)22-8-13(2-7-16(23)24)20-17(18(22)25)21-9-19(10-21)11-28-12-19/h2-8H,9-12H2,1H3,(H,23,24)/b7-2+
InChIKeyDMNPNWFIPOWWKG-FARCUNLSSA-N
MW417.44 g/mol
LogP0.57
Rot. Bonds5

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

(E)-3-[4-(4-methylsulfonylphenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]prop-2-enoic acid (PubChem CID 146242953) has the molecular formula C19H19N3O6S and a molecular weight of 417.44 g/mol. Its IUPAC name is (E)-3-[4-(4-methylsulfonylphenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(4-methylsulfonylphenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]prop-2-enoic acid
PubChem CID146242953
Molecular FormulaC19H19N3O6S
Molecular Weight417.44 g/mol
Exact Mass417.10
IUPAC Name(E)-3-[4-(4-methylsulfonylphenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]prop-2-enoic acid
SMILESCS(=O)(=O)c1ccc(-n2cc(/C=C/C(=O)O)nc(N3CC4(COC4)C3)c2=O)cc1
InChIInChI=1S/C19H19N3O6S/c1-29(26,27)15-5-3-14(4-6-15)22-8-13(2-7-16(23)24)20-17(18(22)25)21-9-19(10-21)11-28-12-19/h2-8H,9-12H2,1H3,(H,23,24)/b7-2+
InChIKeyDMNPNWFIPOWWKG-FARCUNLSSA-N
XLogP0.57
TPSA118.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-(4-fluorophenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]prop-2-enoic acid
CID 146243102
5-(3-Hydroxypropyl)-1-(4-methylsulfonylphenyl)-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrazin-2-one
CID 146242939
3-[4-(4-Methylsulfonylphenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]propanal
CID 146242986
(E)-3-[4-[4-(dimethylsulfamoyl)phenyl]-6-(4-methylpiperazin-1-yl)-5-oxopyrazin-2-yl]prop-2-enoic acid
CID 146242999
Ethyl 3-[4-(4-methylsulfonylphenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]propanoate
CID 146243051
4-[4-[4-(dimethylsulfamoyl)phenyl]-6-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-oxopyrazin-2-yl]piperazine-1-carboxylic acid
CID 146243087
5-(3-Aminopropyl)-1-(4-methylsulfonylphenyl)-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrazin-2-one
CID 146251812
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
ethyl (E)-3-[4-(4-methylsulfonylphenyl)-6-morpholin-4-yl-5-oxopyrazin-2-yl]prop-2-enoate
CID 146252071
Ethane;5-(3-hydroxypropyl)-1-(4-methylsulfonylphenyl)-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrazin-2-one
CID 153363092
Ethane;ethyl 3-[4-(4-methylsulfonylphenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]propanoate
CID 153363120
Ethane;ethyl 3-[4-(4-methylsulfonylphenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]propanoate
CID 153363124

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(4-methylsulfonylphenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]prop-2-enoic acid?
The IUPAC name of (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) is (E)-3-[4-(4-methylsulfonylphenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(4-methylsulfonylphenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(4-methylsulfonylphenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]prop-2-enoic acid is CS(=O)(=O)c1ccc(-n2cc(/C=C/C(=O)O)nc(N3CC4(COC4)C3)c2=O)cc1.
What is the InChIKey of (E)-3-[4-(4-methylsulfonylphenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]prop-2-enoic acid?
The InChIKey is DMNPNWFIPOWWKG-FARCUNLSSA-N. The full InChI is InChI=1S/C19H19N3O6S/c1-29(26,27)15-5-3-14(4-6-15)22-8-13(2-7-16(23)24)20-17(18(22)25)21-9-19(10-21)11-28-12-19/h2-8H,9-12H2,1H3,(H,23,24)/b7-2+.
What are the key properties of (E)-3-[4-(4-methylsulfonylphenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]prop-2-enoic acid?
(E)-3-[4-(4-methylsulfonylphenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]prop-2-enoic acid has a molecular weight of 417.44 g/mol, XLogP of 0.57, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(4-methylsulfonylphenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]prop-2-enoic acid is sourced from PubChem (CID 146242953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).