[(1R)-2-methyl-2-[(1S)-1-phenylethyl]-2-azoniabicyclo[2.2.1]heptan-7-yl] 2-cyclopentyl-2-phenylacetate

C28H36NO2+ — CID 24894802

IUPAC[(1R)-2-methyl-2-[(1S)-1-phenylethyl]-2-azoniabicyclo[2.2.1]heptan-7-yl] 2-cyclopentyl-2-phenylacetate
SMILESC[C@@H](c1ccccc1)[N+]1(C)CC2CC[C@@H]1C2OC(=O)C(c1ccccc1)C1CCCC1
InChIInChI=1S/C28H36NO2/c1-20(21-11-5-3-6-12-21)29(2)19-24-17-18-25(29)27(24)31-28(30)26(23-15-9-10-16-23)22-13-7-4-8-14-22/h3-8,11-14,20,23-27H,9-10,15-19H2,1-2H3/q+1/t20-,24?,25+,26?,27?,29?/m0/s1
InChIKeyKYOVMROWPASCBI-KYCGLQSKSA-N
MW418.60 g/mol
LogP5.87
Rot. Bonds6

About [(1R)-2-methyl-2-[(1S)-1-phenylethyl]-2-azoniabicyclo[2.2.1]heptan-7-yl] 2-cyclopentyl-2-phenylacetate

[(1R)-2-methyl-2-[(1S)-1-phenylethyl]-2-azoniabicyclo[2.2.1]heptan-7-yl] 2-cyclopentyl-2-phenylacetate (PubChem CID 24894802) has the molecular formula C28H36NO2+ and a molecular weight of 418.60 g/mol. Its IUPAC name is [(1R)-2-methyl-2-[(1S)-1-phenylethyl]-2-azoniabicyclo[2.2.1]heptan-7-yl] 2-cyclopentyl-2-phenylacetate.

Molecular Properties

Compound Name[(1R)-2-methyl-2-[(1S)-1-phenylethyl]-2-azoniabicyclo[2.2.1]heptan-7-yl] 2-cyclopentyl-2-phenylacetate
PubChem CID24894802
Molecular FormulaC28H36NO2+
Molecular Weight418.60 g/mol
Exact Mass418.27
IUPAC Name[(1R)-2-methyl-2-[(1S)-1-phenylethyl]-2-azoniabicyclo[2.2.1]heptan-7-yl] 2-cyclopentyl-2-phenylacetate
SMILESC[C@@H](c1ccccc1)[N+]1(C)CC2CC[C@@H]1C2OC(=O)C(c1ccccc1)C1CCCC1
InChIInChI=1S/C28H36NO2/c1-20(21-11-5-3-6-12-21)29(2)19-24-17-18-25(29)27(24)31-28(30)26(23-15-9-10-16-23)22-13-7-4-8-14-22/h3-8,11-14,20,23-27H,9-10,15-19H2,1-2H3/q+1/t20-,24?,25+,26?,27?,29?/m0/s1
InChIKeyKYOVMROWPASCBI-KYCGLQSKSA-N
XLogP5.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.60
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [(1R)-2-methyl-2-[(1S)-1-phenylethyl]-2-azoniabicyclo[2.2.1]heptan-7-yl] 2-cyclopentyl-2-phenylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-methyl-2-[(1S)-1-phenylethyl]-2-azoniabicyclo[2.2.1]heptan-7-yl] 2-cyclopentyl-2-phenylacetate?
The IUPAC name of [(1R)-2-methyl-2-[(1S)-1-phenylethyl]-2-azoniabicyclo[2.2.1]heptan-7-yl] 2-cyclopentyl-2-phenylacetate (CID 24894802) is [(1R)-2-methyl-2-[(1S)-1-phenylethyl]-2-azoniabicyclo[2.2.1]heptan-7-yl] 2-cyclopentyl-2-phenylacetate.
What is the SMILES notation for [(1R)-2-methyl-2-[(1S)-1-phenylethyl]-2-azoniabicyclo[2.2.1]heptan-7-yl] 2-cyclopentyl-2-phenylacetate?
The canonical SMILES for [(1R)-2-methyl-2-[(1S)-1-phenylethyl]-2-azoniabicyclo[2.2.1]heptan-7-yl] 2-cyclopentyl-2-phenylacetate is C[C@@H](c1ccccc1)[N+]1(C)CC2CC[C@@H]1C2OC(=O)C(c1ccccc1)C1CCCC1.
What is the InChIKey of [(1R)-2-methyl-2-[(1S)-1-phenylethyl]-2-azoniabicyclo[2.2.1]heptan-7-yl] 2-cyclopentyl-2-phenylacetate?
The InChIKey is KYOVMROWPASCBI-KYCGLQSKSA-N. The full InChI is InChI=1S/C28H36NO2/c1-20(21-11-5-3-6-12-21)29(2)19-24-17-18-25(29)27(24)31-28(30)26(23-15-9-10-16-23)22-13-7-4-8-14-22/h3-8,11-14,20,23-27H,9-10,15-19H2,1-2H3/q+1/t20-,24?,25+,26?,27?,29?/m0/s1.
What are the key properties of [(1R)-2-methyl-2-[(1S)-1-phenylethyl]-2-azoniabicyclo[2.2.1]heptan-7-yl] 2-cyclopentyl-2-phenylacetate?
[(1R)-2-methyl-2-[(1S)-1-phenylethyl]-2-azoniabicyclo[2.2.1]heptan-7-yl] 2-cyclopentyl-2-phenylacetate has a molecular weight of 418.60 g/mol, XLogP of 5.87, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-methyl-2-[(1S)-1-phenylethyl]-2-azoniabicyclo[2.2.1]heptan-7-yl] 2-cyclopentyl-2-phenylacetate is sourced from PubChem (CID 24894802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).