[(1S,5R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl pyridine-2-carboxylate

C17H25N2O2+ — CID 129425935

IUPAC[(1S,5R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl pyridine-2-carboxylate
SMILESC[N@+]12CCCC[C@@H]1[C@@H](COC(=O)c1ccccn1)CCC2
InChIInChI=1S/C17H25N2O2/c1-19-11-5-3-9-16(19)14(7-6-12-19)13-21-17(20)15-8-2-4-10-18-15/h2,4,8,10,14,16H,3,5-7,9,11-13H2,1H3/q+1/t14-,16-,19-/m1/s1
InChIKeyVASTXPOECXYGMR-IDHHARJASA-N
MW289.40 g/mol
LogP2.65
Rot. Bonds3

About [(1S,5R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl pyridine-2-carboxylate

[(1S,5R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl pyridine-2-carboxylate (PubChem CID 129425935) has the molecular formula C17H25N2O2+ and a molecular weight of 289.40 g/mol. Its IUPAC name is [(1S,5R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl pyridine-2-carboxylate.

Molecular Properties

Compound Name[(1S,5R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl pyridine-2-carboxylate
PubChem CID129425935
Molecular FormulaC17H25N2O2+
Molecular Weight289.40 g/mol
Exact Mass289.19
IUPAC Name[(1S,5R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl pyridine-2-carboxylate
SMILESC[N@+]12CCCC[C@@H]1[C@@H](COC(=O)c1ccccn1)CCC2
InChIInChI=1S/C17H25N2O2/c1-19-11-5-3-9-16(19)14(7-6-12-19)13-21-17(20)15-8-2-4-10-18-15/h2,4,8,10,14,16H,3,5-7,9,11-13H2,1H3/q+1/t14-,16-,19-/m1/s1
InChIKeyVASTXPOECXYGMR-IDHHARJASA-N
XLogP2.65
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 [(1S,5R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl pyridine-2-carboxylate?
The IUPAC name of [(1S,5R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl pyridine-2-carboxylate (CID 129425935) is [(1S,5R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl pyridine-2-carboxylate.
What is the SMILES notation for [(1S,5R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl pyridine-2-carboxylate?
The canonical SMILES for [(1S,5R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl pyridine-2-carboxylate is C[N@+]12CCCC[C@@H]1[C@@H](COC(=O)c1ccccn1)CCC2.
What is the InChIKey of [(1S,5R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl pyridine-2-carboxylate?
The InChIKey is VASTXPOECXYGMR-IDHHARJASA-N. The full InChI is InChI=1S/C17H25N2O2/c1-19-11-5-3-9-16(19)14(7-6-12-19)13-21-17(20)15-8-2-4-10-18-15/h2,4,8,10,14,16H,3,5-7,9,11-13H2,1H3/q+1/t14-,16-,19-/m1/s1.
What are the key properties of [(1S,5R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl pyridine-2-carboxylate?
[(1S,5R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl pyridine-2-carboxylate has a molecular weight of 289.40 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl pyridine-2-carboxylate is sourced from PubChem (CID 129425935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).