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

C19H24N4O4S — CID 146251812

IUPAC5-(3-aminopropyl)-1-(4-methylsulfonylphenyl)-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrazin-2-one
SMILESCS(=O)(=O)c1ccc(-n2cc(CCCN)nc(N3CC4(COC4)C3)c2=O)cc1
InChIInChI=1S/C19H24N4O4S/c1-28(25,26)16-6-4-15(5-7-16)23-9-14(3-2-8-20)21-17(18(23)24)22-10-19(11-22)12-27-13-19/h4-7,9H,2-3,8,10-13,20H2,1H3
InChIKeyPQSPDGFKYJRJIM-UHFFFAOYSA-N
MW404.49 g/mol
LogP0.36
Rot. Bonds6

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

5-(3-aminopropyl)-1-(4-methylsulfonylphenyl)-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrazin-2-one (PubChem CID 146251812) has the molecular formula C19H24N4O4S and a molecular weight of 404.49 g/mol. Its IUPAC name is 5-(3-aminopropyl)-1-(4-methylsulfonylphenyl)-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrazin-2-one.

Molecular Properties

Compound Name5-(3-aminopropyl)-1-(4-methylsulfonylphenyl)-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrazin-2-one
PubChem CID146251812
Molecular FormulaC19H24N4O4S
Molecular Weight404.49 g/mol
Exact Mass404.15
IUPAC Name5-(3-aminopropyl)-1-(4-methylsulfonylphenyl)-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrazin-2-one
SMILESCS(=O)(=O)c1ccc(-n2cc(CCCN)nc(N3CC4(COC4)C3)c2=O)cc1
InChIInChI=1S/C19H24N4O4S/c1-28(25,26)16-6-4-15(5-7-16)23-9-14(3-2-8-20)21-17(18(23)24)22-10-19(11-22)12-27-13-19/h4-7,9H,2-3,8,10-13,20H2,1H3
InChIKeyPQSPDGFKYJRJIM-UHFFFAOYSA-N
XLogP0.36
TPSA107.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(3-aminopropyl)-1-(4-methylsulfonylphenyl)-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrazin-2-one?
The IUPAC name of 5-(3-aminopropyl)-1-(4-methylsulfonylphenyl)-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrazin-2-one (CID 146251812) is 5-(3-aminopropyl)-1-(4-methylsulfonylphenyl)-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrazin-2-one.
What is the SMILES notation for 5-(3-aminopropyl)-1-(4-methylsulfonylphenyl)-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrazin-2-one?
The canonical SMILES for 5-(3-aminopropyl)-1-(4-methylsulfonylphenyl)-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrazin-2-one is CS(=O)(=O)c1ccc(-n2cc(CCCN)nc(N3CC4(COC4)C3)c2=O)cc1.
What is the InChIKey of 5-(3-aminopropyl)-1-(4-methylsulfonylphenyl)-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrazin-2-one?
The InChIKey is PQSPDGFKYJRJIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O4S/c1-28(25,26)16-6-4-15(5-7-16)23-9-14(3-2-8-20)21-17(18(23)24)22-10-19(11-22)12-27-13-19/h4-7,9H,2-3,8,10-13,20H2,1H3.
What are the key properties of 5-(3-aminopropyl)-1-(4-methylsulfonylphenyl)-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrazin-2-one?
5-(3-aminopropyl)-1-(4-methylsulfonylphenyl)-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrazin-2-one has a molecular weight of 404.49 g/mol, XLogP of 0.36, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-aminopropyl)-1-(4-methylsulfonylphenyl)-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrazin-2-one is sourced from PubChem (CID 146251812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).