(8R,9aS)-8-hydroxy-2-(2-pyridin-2-ylsulfanylethyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione

C15H19N3O3S — CID 50952228

IUPAC(8R,9aS)-8-hydroxy-2-(2-pyridin-2-ylsulfanylethyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
SMILESO=C1[C@@H]2C[C@H](O)CCN2C(=O)CN1CCSc1ccccn1
InChIInChI=1S/C15H19N3O3S/c19-11-4-6-18-12(9-11)15(21)17(10-14(18)20)7-8-22-13-3-1-2-5-16-13/h1-3,5,11-12,19H,4,6-10H2/t11-,12+/m1/s1
InChIKeyFZODARSIINHXHR-NEPJUHHUSA-N
MW321.40 g/mol
LogP0.37
Rot. Bonds4

About (8R,9aS)-8-hydroxy-2-(2-pyridin-2-ylsulfanylethyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione

(8R,9aS)-8-hydroxy-2-(2-pyridin-2-ylsulfanylethyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione (PubChem CID 50952228) has the molecular formula C15H19N3O3S and a molecular weight of 321.40 g/mol. Its IUPAC name is (8R,9aS)-8-hydroxy-2-(2-pyridin-2-ylsulfanylethyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione.

Molecular Properties

Compound Name(8R,9aS)-8-hydroxy-2-(2-pyridin-2-ylsulfanylethyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
PubChem CID50952228
Molecular FormulaC15H19N3O3S
Molecular Weight321.40 g/mol
Exact Mass321.11
IUPAC Name(8R,9aS)-8-hydroxy-2-(2-pyridin-2-ylsulfanylethyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
SMILESO=C1[C@@H]2C[C@H](O)CCN2C(=O)CN1CCSc1ccccn1
InChIInChI=1S/C15H19N3O3S/c19-11-4-6-18-12(9-11)15(21)17(10-14(18)20)7-8-22-13-3-1-2-5-16-13/h1-3,5,11-12,19H,4,6-10H2/t11-,12+/m1/s1
InChIKeyFZODARSIINHXHR-NEPJUHHUSA-N
XLogP0.37
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (8R,9aS)-8-hydroxy-2-(2-pyridin-2-ylsulfanylethyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,9aS)-8-hydroxy-2-(2-pyridin-2-ylsulfanylethyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione?
The IUPAC name of (8R,9aS)-8-hydroxy-2-(2-pyridin-2-ylsulfanylethyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione (CID 50952228) is (8R,9aS)-8-hydroxy-2-(2-pyridin-2-ylsulfanylethyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione.
What is the SMILES notation for (8R,9aS)-8-hydroxy-2-(2-pyridin-2-ylsulfanylethyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione?
The canonical SMILES for (8R,9aS)-8-hydroxy-2-(2-pyridin-2-ylsulfanylethyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione is O=C1[C@@H]2C[C@H](O)CCN2C(=O)CN1CCSc1ccccn1.
What is the InChIKey of (8R,9aS)-8-hydroxy-2-(2-pyridin-2-ylsulfanylethyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione?
The InChIKey is FZODARSIINHXHR-NEPJUHHUSA-N. The full InChI is InChI=1S/C15H19N3O3S/c19-11-4-6-18-12(9-11)15(21)17(10-14(18)20)7-8-22-13-3-1-2-5-16-13/h1-3,5,11-12,19H,4,6-10H2/t11-,12+/m1/s1.
What are the key properties of (8R,9aS)-8-hydroxy-2-(2-pyridin-2-ylsulfanylethyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione?
(8R,9aS)-8-hydroxy-2-(2-pyridin-2-ylsulfanylethyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione has a molecular weight of 321.40 g/mol, XLogP of 0.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9aS)-8-hydroxy-2-(2-pyridin-2-ylsulfanylethyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione is sourced from PubChem (CID 50952228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).