(8S,9aR)-2-[2-(cyclohexen-1-yl)ethyl]-8-hydroxy-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione

C16H24N2O3 — CID 133119313

IUPAC(8S,9aR)-2-[2-(cyclohexen-1-yl)ethyl]-8-hydroxy-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
SMILESO=C1[C@H]2C[C@@H](O)CCN2C(=O)CN1CCC1=CCCCC1
InChIInChI=1S/C16H24N2O3/c19-13-7-9-18-14(10-13)16(21)17(11-15(18)20)8-6-12-4-2-1-3-5-12/h4,13-14,19H,1-3,5-11H2/t13-,14+/m0/s1
InChIKeyPCQDMXGKDFDQHA-UONOGXRCSA-N
MW292.38 g/mol
LogP1.07
Rot. Bonds3

About (8S,9aR)-2-[2-(cyclohexen-1-yl)ethyl]-8-hydroxy-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione

(8S,9aR)-2-[2-(cyclohexen-1-yl)ethyl]-8-hydroxy-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione (PubChem CID 133119313) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is (8S,9aR)-2-[2-(cyclohexen-1-yl)ethyl]-8-hydroxy-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione.

Molecular Properties

Compound Name(8S,9aR)-2-[2-(cyclohexen-1-yl)ethyl]-8-hydroxy-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
PubChem CID133119313
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name(8S,9aR)-2-[2-(cyclohexen-1-yl)ethyl]-8-hydroxy-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
SMILESO=C1[C@H]2C[C@@H](O)CCN2C(=O)CN1CCC1=CCCCC1
InChIInChI=1S/C16H24N2O3/c19-13-7-9-18-14(10-13)16(21)17(11-15(18)20)8-6-12-4-2-1-3-5-12/h4,13-14,19H,1-3,5-11H2/t13-,14+/m0/s1
InChIKeyPCQDMXGKDFDQHA-UONOGXRCSA-N
XLogP1.07
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (8S,9aR)-2-[2-(cyclohexen-1-yl)ethyl]-8-hydroxy-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione?
The IUPAC name of (8S,9aR)-2-[2-(cyclohexen-1-yl)ethyl]-8-hydroxy-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione (CID 133119313) is (8S,9aR)-2-[2-(cyclohexen-1-yl)ethyl]-8-hydroxy-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione.
What is the SMILES notation for (8S,9aR)-2-[2-(cyclohexen-1-yl)ethyl]-8-hydroxy-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione?
The canonical SMILES for (8S,9aR)-2-[2-(cyclohexen-1-yl)ethyl]-8-hydroxy-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)CN1CCC1=CCCCC1.
What is the InChIKey of (8S,9aR)-2-[2-(cyclohexen-1-yl)ethyl]-8-hydroxy-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione?
The InChIKey is PCQDMXGKDFDQHA-UONOGXRCSA-N. The full InChI is InChI=1S/C16H24N2O3/c19-13-7-9-18-14(10-13)16(21)17(11-15(18)20)8-6-12-4-2-1-3-5-12/h4,13-14,19H,1-3,5-11H2/t13-,14+/m0/s1.
What are the key properties of (8S,9aR)-2-[2-(cyclohexen-1-yl)ethyl]-8-hydroxy-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione?
(8S,9aR)-2-[2-(cyclohexen-1-yl)ethyl]-8-hydroxy-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione has a molecular weight of 292.38 g/mol, XLogP of 1.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9aR)-2-[2-(cyclohexen-1-yl)ethyl]-8-hydroxy-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione is sourced from PubChem (CID 133119313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).