5-(3-hydroxypropyl)-1-(4-methylsulfonylphenyl)-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrazin-2-one

C19H23N3O5S — CID 146242939

IUPAC5-(3-hydroxypropyl)-1-(4-methylsulfonylphenyl)-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrazin-2-one
SMILESCS(=O)(=O)c1ccc(-n2cc(CCCO)nc(N3CC4(COC4)C3)c2=O)cc1
InChIInChI=1S/C19H23N3O5S/c1-28(25,26)16-6-4-15(5-7-16)22-9-14(3-2-8-23)20-17(18(22)24)21-10-19(11-21)12-27-13-19/h4-7,9,23H,2-3,8,10-13H2,1H3
InChIKeyKGDIMIKKSOCJOE-UHFFFAOYSA-N
MW405.48 g/mol
LogP0.40
Rot. Bonds6

About 5-(3-hydroxypropyl)-1-(4-methylsulfonylphenyl)-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrazin-2-one

5-(3-hydroxypropyl)-1-(4-methylsulfonylphenyl)-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrazin-2-one (PubChem CID 146242939) has the molecular formula C19H23N3O5S and a molecular weight of 405.48 g/mol. Its IUPAC name is 5-(3-hydroxypropyl)-1-(4-methylsulfonylphenyl)-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrazin-2-one.

Molecular Properties

Compound Name5-(3-hydroxypropyl)-1-(4-methylsulfonylphenyl)-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrazin-2-one
PubChem CID146242939
Molecular FormulaC19H23N3O5S
Molecular Weight405.48 g/mol
Exact Mass405.14
IUPAC Name5-(3-hydroxypropyl)-1-(4-methylsulfonylphenyl)-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrazin-2-one
SMILESCS(=O)(=O)c1ccc(-n2cc(CCCO)nc(N3CC4(COC4)C3)c2=O)cc1
InChIInChI=1S/C19H23N3O5S/c1-28(25,26)16-6-4-15(5-7-16)22-9-14(3-2-8-23)20-17(18(22)24)21-10-19(11-21)12-27-13-19/h4-7,9,23H,2-3,8,10-13H2,1H3
InChIKeyKGDIMIKKSOCJOE-UHFFFAOYSA-N
XLogP0.40
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(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
3-[4-(4-Methylsulfonylphenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]propanal
CID 146242986
4-[5-(3-hydroxypropyl)-3-(4-methylpiperazin-1-yl)-2-oxopyrazin-1-yl]-N,N-dimethylbenzenesulfonamide
CID 146242989
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-(3-hydroxypropyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylic acid
CID 146243076
5-(3-Aminopropyl)-1-(4-methylsulfonylphenyl)-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrazin-2-one
CID 146251812
5-(3-Hydroxypropyl)-1-(4-methylsulfonylphenyl)-3-morpholin-4-ylpyrazin-2-one
CID 146251918
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
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
5-(3-Hydroxypropyl)-1-(4-methylsulfonylphenyl)-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrazin-2-one;3-[4-(4-methylsulfonylphenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]propanal
CID 158718403

Frequently Asked Questions

What is the IUPAC name of 5-(3-hydroxypropyl)-1-(4-methylsulfonylphenyl)-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrazin-2-one?
The IUPAC name of 5-(3-hydroxypropyl)-1-(4-methylsulfonylphenyl)-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrazin-2-one (CID 146242939) is 5-(3-hydroxypropyl)-1-(4-methylsulfonylphenyl)-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrazin-2-one.
What is the SMILES notation for 5-(3-hydroxypropyl)-1-(4-methylsulfonylphenyl)-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrazin-2-one?
The canonical SMILES for 5-(3-hydroxypropyl)-1-(4-methylsulfonylphenyl)-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrazin-2-one is CS(=O)(=O)c1ccc(-n2cc(CCCO)nc(N3CC4(COC4)C3)c2=O)cc1.
What is the InChIKey of 5-(3-hydroxypropyl)-1-(4-methylsulfonylphenyl)-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrazin-2-one?
The InChIKey is KGDIMIKKSOCJOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O5S/c1-28(25,26)16-6-4-15(5-7-16)22-9-14(3-2-8-23)20-17(18(22)24)21-10-19(11-21)12-27-13-19/h4-7,9,23H,2-3,8,10-13H2,1H3.
What are the key properties of 5-(3-hydroxypropyl)-1-(4-methylsulfonylphenyl)-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrazin-2-one?
5-(3-hydroxypropyl)-1-(4-methylsulfonylphenyl)-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrazin-2-one has a molecular weight of 405.48 g/mol, XLogP of 0.40, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-hydroxypropyl)-1-(4-methylsulfonylphenyl)-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrazin-2-one is sourced from PubChem (CID 146242939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).