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

C29H35N2O3S+ — CID 44554029

IUPAC[(3R)-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate
SMILESO=C(O[C@H]1C[N+]2(Cc3cc(-c4ccccc4)no3)CCC1CC2)C1(c2cccs2)CCCCCC1
InChIInChI=1S/C29H35N2O3S/c32-28(29(27-11-8-18-35-27)14-6-1-2-7-15-29)33-26-21-31(16-12-23(26)13-17-31)20-24-19-25(30-34-24)22-9-4-3-5-10-22/h3-5,8-11,18-19,23,26H,1-2,6-7,12-17,20-21H2/q+1/t23?,26-,31?/m0/s1
InChIKeyHRQTXGNLBPGMLO-PNDBIIQMSA-N
MW491.68 g/mol
LogP6.35
Rot. Bonds6

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

[(3R)-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate (PubChem CID 44554029) has the molecular formula C29H35N2O3S+ and a molecular weight of 491.68 g/mol. Its IUPAC name is [(3R)-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate.

Molecular Properties

Compound Name[(3R)-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate
PubChem CID44554029
Molecular FormulaC29H35N2O3S+
Molecular Weight491.68 g/mol
Exact Mass491.24
IUPAC Name[(3R)-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate
SMILESO=C(O[C@H]1C[N+]2(Cc3cc(-c4ccccc4)no3)CCC1CC2)C1(c2cccs2)CCCCCC1
InChIInChI=1S/C29H35N2O3S/c32-28(29(27-11-8-18-35-27)14-6-1-2-7-15-29)33-26-21-31(16-12-23(26)13-17-31)20-24-19-25(30-34-24)22-9-4-3-5-10-22/h3-5,8-11,18-19,23,26H,1-2,6-7,12-17,20-21H2/q+1/t23?,26-,31?/m0/s1
InChIKeyHRQTXGNLBPGMLO-PNDBIIQMSA-N
XLogP6.35
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.68
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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] 1-thiophen-2-ylcycloheptane-1-carboxylate?
The IUPAC name of [(3R)-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate (CID 44554029) is [(3R)-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate.
What is the SMILES notation for [(3R)-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate?
The canonical SMILES for [(3R)-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate is O=C(O[C@H]1C[N+]2(Cc3cc(-c4ccccc4)no3)CCC1CC2)C1(c2cccs2)CCCCCC1.
What is the InChIKey of [(3R)-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate?
The InChIKey is HRQTXGNLBPGMLO-PNDBIIQMSA-N. The full InChI is InChI=1S/C29H35N2O3S/c32-28(29(27-11-8-18-35-27)14-6-1-2-7-15-29)33-26-21-31(16-12-23(26)13-17-31)20-24-19-25(30-34-24)22-9-4-3-5-10-22/h3-5,8-11,18-19,23,26H,1-2,6-7,12-17,20-21H2/q+1/t23?,26-,31?/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] 1-thiophen-2-ylcycloheptane-1-carboxylate?
[(3R)-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate has a molecular weight of 491.68 g/mol, XLogP of 6.35, 6 rotatable bonds, 0 hydrogen bond donors, and 5 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] 1-thiophen-2-ylcycloheptane-1-carboxylate is sourced from PubChem (CID 44554029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).