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

C19H21N3O5S — CID 146242986

IUPAC3-[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
InChIInChI=1S/C19H21N3O5S/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/h4-9H,2-3,10-13H2,1H3
InChIKeyPZNXRONNJVLGQP-UHFFFAOYSA-N
MW403.46 g/mol
LogP0.60
Rot. Bonds6

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

3-[4-(4-methylsulfonylphenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]propanal (PubChem CID 146242986) has the molecular formula C19H21N3O5S and a molecular weight of 403.46 g/mol. Its IUPAC name is 3-[4-(4-methylsulfonylphenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]propanal.

Molecular Properties

Compound Name3-[4-(4-methylsulfonylphenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]propanal
PubChem CID146242986
Molecular FormulaC19H21N3O5S
Molecular Weight403.46 g/mol
Exact Mass403.12
IUPAC Name3-[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
InChIInChI=1S/C19H21N3O5S/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/h4-9H,2-3,10-13H2,1H3
InChIKeyPZNXRONNJVLGQP-UHFFFAOYSA-N
XLogP0.60
TPSA98.57 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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
(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
N,N-dimethyl-4-[3-(4-methylpiperazin-1-yl)-2-oxo-5-(3-oxopropyl)pyrazin-1-yl]benzenesulfonamide
CID 146243050
Ethyl 3-[4-(4-methylsulfonylphenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]propanoate
CID 146243051
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
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
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 3-[4-(4-methylsulfonylphenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]propanal?
The IUPAC name of 3-[4-(4-methylsulfonylphenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]propanal (CID 146242986) is 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 3-[4-(4-methylsulfonylphenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]propanal?
The canonical SMILES for 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.
What is the InChIKey of 3-[4-(4-methylsulfonylphenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]propanal?
The InChIKey is PZNXRONNJVLGQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5S/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/h4-9H,2-3,10-13H2,1H3.
What are the key properties of 3-[4-(4-methylsulfonylphenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]propanal?
3-[4-(4-methylsulfonylphenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]propanal has a molecular weight of 403.46 g/mol, XLogP of 0.60, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-methylsulfonylphenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]propanal is sourced from PubChem (CID 146242986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).