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

C22H32NO2+ — CID 124776084

IUPAC[(1S,5R,9aS)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl] 1-phenylcyclopentane-1-carboxylate
SMILESC[N@+]12CCCC[C@H]1[C@@H](OC(=O)C1(c3ccccc3)CCCC1)CCC2
InChIInChI=1S/C22H32NO2/c1-23-16-8-5-12-19(23)20(13-9-17-23)25-21(24)22(14-6-7-15-22)18-10-3-2-4-11-18/h2-4,10-11,19-20H,5-9,12-17H2,1H3/q+1/t19-,20-,23+/m0/s1
InChIKeyZIVXSNSWRIBHKJ-SXWKCWPCSA-N
MW342.50 g/mol
LogP4.20
Rot. Bonds3

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

[(1S,5R,9aS)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl] 1-phenylcyclopentane-1-carboxylate (PubChem CID 124776084) has the molecular formula C22H32NO2+ and a molecular weight of 342.50 g/mol. Its IUPAC name is [(1S,5R,9aS)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl] 1-phenylcyclopentane-1-carboxylate.

Molecular Properties

Compound Name[(1S,5R,9aS)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl] 1-phenylcyclopentane-1-carboxylate
PubChem CID124776084
Molecular FormulaC22H32NO2+
Molecular Weight342.50 g/mol
Exact Mass342.24
IUPAC Name[(1S,5R,9aS)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl] 1-phenylcyclopentane-1-carboxylate
SMILESC[N@+]12CCCC[C@H]1[C@@H](OC(=O)C1(c3ccccc3)CCCC1)CCC2
InChIInChI=1S/C22H32NO2/c1-23-16-8-5-12-19(23)20(13-9-17-23)25-21(24)22(14-6-7-15-22)18-10-3-2-4-11-18/h2-4,10-11,19-20H,5-9,12-17H2,1H3/q+1/t19-,20-,23+/m0/s1
InChIKeyZIVXSNSWRIBHKJ-SXWKCWPCSA-N
XLogP4.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.50
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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,9aS)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl] 1-phenylcyclopentane-1-carboxylate?
The IUPAC name of [(1S,5R,9aS)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl] 1-phenylcyclopentane-1-carboxylate (CID 124776084) is [(1S,5R,9aS)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl] 1-phenylcyclopentane-1-carboxylate.
What is the SMILES notation for [(1S,5R,9aS)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl] 1-phenylcyclopentane-1-carboxylate?
The canonical SMILES for [(1S,5R,9aS)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl] 1-phenylcyclopentane-1-carboxylate is C[N@+]12CCCC[C@H]1[C@@H](OC(=O)C1(c3ccccc3)CCCC1)CCC2.
What is the InChIKey of [(1S,5R,9aS)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl] 1-phenylcyclopentane-1-carboxylate?
The InChIKey is ZIVXSNSWRIBHKJ-SXWKCWPCSA-N. The full InChI is InChI=1S/C22H32NO2/c1-23-16-8-5-12-19(23)20(13-9-17-23)25-21(24)22(14-6-7-15-22)18-10-3-2-4-11-18/h2-4,10-11,19-20H,5-9,12-17H2,1H3/q+1/t19-,20-,23+/m0/s1.
What are the key properties of [(1S,5R,9aS)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl] 1-phenylcyclopentane-1-carboxylate?
[(1S,5R,9aS)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl] 1-phenylcyclopentane-1-carboxylate has a molecular weight of 342.50 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R,9aS)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl] 1-phenylcyclopentane-1-carboxylate is sourced from PubChem (CID 124776084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).