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

C38H44N6O10S2 — CID 158718403

IUPAC5-(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
SMILESCS(=O)(=O)c1ccc(-n2cc(CCC=O)nc(N3CC4(COC4)C3)c2=O)cc1.CS(=O)(=O)c1ccc(-n2cc(CCCO)nc(N3CC4(COC4)C3)c2=O)cc1
InChIInChI=1S/C19H23N3O5S.C19H21N3O5S/c2*1-28(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;4-9H,2-3,10-13H2,1H3
InChIKeyIJPLIJRDFNRDFD-UHFFFAOYSA-N
MW808.94 g/mol
LogP1.00
Rot. Bonds12

About 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

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 (PubChem CID 158718403) has the molecular formula C38H44N6O10S2 and a molecular weight of 808.94 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;3-[4-(4-methylsulfonylphenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]propanal.

Molecular Properties

Compound Name5-(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
PubChem CID158718403
Molecular FormulaC38H44N6O10S2
Molecular Weight808.94 g/mol
Exact Mass808.26
IUPAC Name5-(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
SMILESCS(=O)(=O)c1ccc(-n2cc(CCC=O)nc(N3CC4(COC4)C3)c2=O)cc1.CS(=O)(=O)c1ccc(-n2cc(CCCO)nc(N3CC4(COC4)C3)c2=O)cc1
InChIInChI=1S/C19H23N3O5S.C19H21N3O5S/c2*1-28(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;4-9H,2-3,10-13H2,1H3
InChIKeyIJPLIJRDFNRDFD-UHFFFAOYSA-N
XLogP1.00
TPSA200.30 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.94
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
Ethyl 3-[4-(4-methylsulfonylphenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]propanoate
CID 146243051
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
N,N-dimethyl-4-[3-(4-methylpiperazin-1-yl)-2-oxo-5-(3-oxopropyl)pyrazin-1-yl]benzenesulfonamide;4-[5-(3-hydroxypropyl)-3-(4-methylpiperazin-1-yl)-2-oxopyrazin-1-yl]-N,N-dimethylbenzenesulfonamide;methane
CID 158158408
CID 160063625
CID 160063625
ethyl 3-[4-(4-methylsulfonylphenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]propanoate;ethyl (E)-3-[4-(4-methylsulfonylphenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]prop-2-enoate;methane
CID 161842564
1-(4-Methylsulfonylphenyl)-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrazin-2-one
CID 175980885

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;3-[4-(4-methylsulfonylphenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]propanal?
The IUPAC name of 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) is 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.
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;3-[4-(4-methylsulfonylphenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]propanal?
The canonical SMILES for 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 is CS(=O)(=O)c1ccc(-n2cc(CCC=O)nc(N3CC4(COC4)C3)c2=O)cc1.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;3-[4-(4-methylsulfonylphenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]propanal?
The InChIKey is IJPLIJRDFNRDFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O5S.C19H21N3O5S/c2*1-28(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;4-9H,2-3,10-13H2,1H3.
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;3-[4-(4-methylsulfonylphenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]propanal?
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 has a molecular weight of 808.94 g/mol, XLogP of 1.00, 12 rotatable bonds, 1 hydrogen bond donors, and 16 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;3-[4-(4-methylsulfonylphenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]propanal is sourced from PubChem (CID 158718403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).