[(3R)-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-piperidin-1-yl-2-thiophen-2-ylpropanoate

C29H36N3O3S+ — CID 44555686

IUPAC[(3R)-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-piperidin-1-yl-2-thiophen-2-ylpropanoate
SMILESCC(C(=O)O[C@H]1C[N+]2(Cc3cc(-c4ccccc4)no3)CCC1CC2)(c1cccs1)N1CCCCC1
InChIInChI=1S/C29H36N3O3S/c1-29(27-11-8-18-36-27,31-14-6-3-7-15-31)28(33)34-26-21-32(16-12-23(26)13-17-32)20-24-19-25(30-35-24)22-9-4-2-5-10-22/h2,4-5,8-11,18-19,23,26H,3,6-7,12-17,20-21H2,1H3/q+1/t23?,26-,29?,32?/m0/s1
InChIKeyFMOVWGDUYITLGZ-FXMVUJLHSA-N
MW506.69 g/mol
LogP5.46
Rot. Bonds7

About [(3R)-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-piperidin-1-yl-2-thiophen-2-ylpropanoate

[(3R)-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-piperidin-1-yl-2-thiophen-2-ylpropanoate (PubChem CID 44555686) has the molecular formula C29H36N3O3S+ and a molecular weight of 506.69 g/mol. Its IUPAC name is [(3R)-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-piperidin-1-yl-2-thiophen-2-ylpropanoate.

Molecular Properties

Compound Name[(3R)-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-piperidin-1-yl-2-thiophen-2-ylpropanoate
PubChem CID44555686
Molecular FormulaC29H36N3O3S+
Molecular Weight506.69 g/mol
Exact Mass506.25
IUPAC Name[(3R)-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-piperidin-1-yl-2-thiophen-2-ylpropanoate
SMILESCC(C(=O)O[C@H]1C[N+]2(Cc3cc(-c4ccccc4)no3)CCC1CC2)(c1cccs1)N1CCCCC1
InChIInChI=1S/C29H36N3O3S/c1-29(27-11-8-18-36-27,31-14-6-3-7-15-31)28(33)34-26-21-32(16-12-23(26)13-17-32)20-24-19-25(30-35-24)22-9-4-2-5-10-22/h2,4-5,8-11,18-19,23,26H,3,6-7,12-17,20-21H2,1H3/q+1/t23?,26-,29?,32?/m0/s1
InChIKeyFMOVWGDUYITLGZ-FXMVUJLHSA-N
XLogP5.46
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.69
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 [(3R)-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-piperidin-1-yl-2-thiophen-2-ylpropanoate?
The IUPAC name of [(3R)-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-piperidin-1-yl-2-thiophen-2-ylpropanoate (CID 44555686) is [(3R)-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-piperidin-1-yl-2-thiophen-2-ylpropanoate.
What is the SMILES notation for [(3R)-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-piperidin-1-yl-2-thiophen-2-ylpropanoate?
The canonical SMILES for [(3R)-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-piperidin-1-yl-2-thiophen-2-ylpropanoate is CC(C(=O)O[C@H]1C[N+]2(Cc3cc(-c4ccccc4)no3)CCC1CC2)(c1cccs1)N1CCCCC1.
What is the InChIKey of [(3R)-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-piperidin-1-yl-2-thiophen-2-ylpropanoate?
The InChIKey is FMOVWGDUYITLGZ-FXMVUJLHSA-N. The full InChI is InChI=1S/C29H36N3O3S/c1-29(27-11-8-18-36-27,31-14-6-3-7-15-31)28(33)34-26-21-32(16-12-23(26)13-17-32)20-24-19-25(30-35-24)22-9-4-2-5-10-22/h2,4-5,8-11,18-19,23,26H,3,6-7,12-17,20-21H2,1H3/q+1/t23?,26-,29?,32?/m0/s1.
What are the key properties of [(3R)-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-piperidin-1-yl-2-thiophen-2-ylpropanoate?
[(3R)-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-piperidin-1-yl-2-thiophen-2-ylpropanoate has a molecular weight of 506.69 g/mol, XLogP of 5.46, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-piperidin-1-yl-2-thiophen-2-ylpropanoate is sourced from PubChem (CID 44555686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).