(5S,9aR)-5-methyl-1,2,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-5-ium-3-one

C9H17N2O+ — CID 124784448

IUPAC(5S,9aR)-5-methyl-1,2,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-5-ium-3-one
SMILESC[N@@+]12CCCC[C@@H]1CNC(=O)C2
InChIInChI=1S/C9H16N2O/c1-11-5-3-2-4-8(11)6-10-9(12)7-11/h8H,2-7H2,1H3/p+1/t8-,11+/m1/s1
InChIKeyKKRNKTUUHNVAIL-KCJUWKMLSA-O
MW169.25 g/mol
LogP0.12
Rot. Bonds

About (5S,9aR)-5-methyl-1,2,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-5-ium-3-one

(5S,9aR)-5-methyl-1,2,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-5-ium-3-one (PubChem CID 124784448) has the molecular formula C9H17N2O+ and a molecular weight of 169.25 g/mol. Its IUPAC name is (5S,9aR)-5-methyl-1,2,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-5-ium-3-one.

Molecular Properties

Compound Name(5S,9aR)-5-methyl-1,2,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-5-ium-3-one
PubChem CID124784448
Molecular FormulaC9H17N2O+
Molecular Weight169.25 g/mol
Exact Mass169.13
IUPAC Name(5S,9aR)-5-methyl-1,2,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-5-ium-3-one
SMILESC[N@@+]12CCCC[C@@H]1CNC(=O)C2
InChIInChI=1S/C9H16N2O/c1-11-5-3-2-4-8(11)6-10-9(12)7-11/h8H,2-7H2,1H3/p+1/t8-,11+/m1/s1
InChIKeyKKRNKTUUHNVAIL-KCJUWKMLSA-O
XLogP0.12
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.25
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S,9aR)-5-methyl-1,2,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-5-ium-3-one?
The IUPAC name of (5S,9aR)-5-methyl-1,2,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-5-ium-3-one (CID 124784448) is (5S,9aR)-5-methyl-1,2,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-5-ium-3-one.
What is the SMILES notation for (5S,9aR)-5-methyl-1,2,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-5-ium-3-one?
The canonical SMILES for (5S,9aR)-5-methyl-1,2,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-5-ium-3-one is C[N@@+]12CCCC[C@@H]1CNC(=O)C2.
What is the InChIKey of (5S,9aR)-5-methyl-1,2,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-5-ium-3-one?
The InChIKey is KKRNKTUUHNVAIL-KCJUWKMLSA-O. The full InChI is InChI=1S/C9H16N2O/c1-11-5-3-2-4-8(11)6-10-9(12)7-11/h8H,2-7H2,1H3/p+1/t8-,11+/m1/s1.
What are the key properties of (5S,9aR)-5-methyl-1,2,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-5-ium-3-one?
(5S,9aR)-5-methyl-1,2,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-5-ium-3-one has a molecular weight of 169.25 g/mol, XLogP of 0.12, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,9aR)-5-methyl-1,2,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-5-ium-3-one is sourced from PubChem (CID 124784448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).