[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(4-methylpiperidin-1-yl)-2-phenylacetate

C29H37N2O3+ — CID 86688890

IUPAC[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(4-methylpiperidin-1-yl)-2-phenylacetate
SMILESCC1CCN(C(C(=O)O[C@H]2C[N+]3(CC(=O)c4ccccc4)CCC2CC3)c2ccccc2)CC1
InChIInChI=1S/C29H37N2O3/c1-22-12-16-30(17-13-22)28(25-10-6-3-7-11-25)29(33)34-27-21-31(18-14-24(27)15-19-31)20-26(32)23-8-4-2-5-9-23/h2-11,22,24,27-28H,12-21H2,1H3/q+1/t24?,27-,28?,31?/m0/s1
InChIKeyJHSQLPGISFHLKY-USJDDBKOSA-N
MW461.63 g/mol
LogP4.49
Rot. Bonds7

About [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(4-methylpiperidin-1-yl)-2-phenylacetate

[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(4-methylpiperidin-1-yl)-2-phenylacetate (PubChem CID 86688890) has the molecular formula C29H37N2O3+ and a molecular weight of 461.63 g/mol. Its IUPAC name is [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(4-methylpiperidin-1-yl)-2-phenylacetate.

Molecular Properties

Compound Name[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(4-methylpiperidin-1-yl)-2-phenylacetate
PubChem CID86688890
Molecular FormulaC29H37N2O3+
Molecular Weight461.63 g/mol
Exact Mass461.28
IUPAC Name[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(4-methylpiperidin-1-yl)-2-phenylacetate
SMILESCC1CCN(C(C(=O)O[C@H]2C[N+]3(CC(=O)c4ccccc4)CCC2CC3)c2ccccc2)CC1
InChIInChI=1S/C29H37N2O3/c1-22-12-16-30(17-13-22)28(25-10-6-3-7-11-25)29(33)34-27-21-31(18-14-24(27)15-19-31)20-26(32)23-8-4-2-5-9-23/h2-11,22,24,27-28H,12-21H2,1H3/q+1/t24?,27-,28?,31?/m0/s1
InChIKeyJHSQLPGISFHLKY-USJDDBKOSA-N
XLogP4.49
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.63
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(4-methylpiperidin-1-yl)-2-phenylacetate?
The IUPAC name of [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(4-methylpiperidin-1-yl)-2-phenylacetate (CID 86688890) is [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(4-methylpiperidin-1-yl)-2-phenylacetate.
What is the SMILES notation for [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(4-methylpiperidin-1-yl)-2-phenylacetate?
The canonical SMILES for [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(4-methylpiperidin-1-yl)-2-phenylacetate is CC1CCN(C(C(=O)O[C@H]2C[N+]3(CC(=O)c4ccccc4)CCC2CC3)c2ccccc2)CC1.
What is the InChIKey of [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(4-methylpiperidin-1-yl)-2-phenylacetate?
The InChIKey is JHSQLPGISFHLKY-USJDDBKOSA-N. The full InChI is InChI=1S/C29H37N2O3/c1-22-12-16-30(17-13-22)28(25-10-6-3-7-11-25)29(33)34-27-21-31(18-14-24(27)15-19-31)20-26(32)23-8-4-2-5-9-23/h2-11,22,24,27-28H,12-21H2,1H3/q+1/t24?,27-,28?,31?/m0/s1.
What are the key properties of [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(4-methylpiperidin-1-yl)-2-phenylacetate?
[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(4-methylpiperidin-1-yl)-2-phenylacetate has a molecular weight of 461.63 g/mol, XLogP of 4.49, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(4-methylpiperidin-1-yl)-2-phenylacetate is sourced from PubChem (CID 86688890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).