2-[(3R)-1-benzyl-1-azoniabicyclo[2.2.2]octan-3-yl]-1-[7-(2-methoxyphenyl)-1-benzofuran-2-yl]ethanone

C31H32NO3+ — CID 58485521

IUPAC2-[(3R)-1-benzyl-1-azoniabicyclo[2.2.2]octan-3-yl]-1-[7-(2-methoxyphenyl)-1-benzofuran-2-yl]ethanone
SMILESCOc1ccccc1-c1cccc2cc(C(=O)C[C@H]3C[N+]4(Cc5ccccc5)CCC3CC4)oc12
InChIInChI=1S/C31H32NO3/c1-34-29-13-6-5-11-26(29)27-12-7-10-24-19-30(35-31(24)27)28(33)18-25-21-32(16-14-23(25)15-17-32)20-22-8-3-2-4-9-22/h2-13,19,23,25H,14-18,20-21H2,1H3/q+1/t23?,25-,32?/m0/s1
InChIKeyYGLMMDQWZJXYCI-JWALKRTLSA-N
MW466.60 g/mol
LogP6.74
Rot. Bonds7

About 2-[(3R)-1-benzyl-1-azoniabicyclo[2.2.2]octan-3-yl]-1-[7-(2-methoxyphenyl)-1-benzofuran-2-yl]ethanone

2-[(3R)-1-benzyl-1-azoniabicyclo[2.2.2]octan-3-yl]-1-[7-(2-methoxyphenyl)-1-benzofuran-2-yl]ethanone (PubChem CID 58485521) has the molecular formula C31H32NO3+ and a molecular weight of 466.60 g/mol. Its IUPAC name is 2-[(3R)-1-benzyl-1-azoniabicyclo[2.2.2]octan-3-yl]-1-[7-(2-methoxyphenyl)-1-benzofuran-2-yl]ethanone.

Molecular Properties

Compound Name2-[(3R)-1-benzyl-1-azoniabicyclo[2.2.2]octan-3-yl]-1-[7-(2-methoxyphenyl)-1-benzofuran-2-yl]ethanone
PubChem CID58485521
Molecular FormulaC31H32NO3+
Molecular Weight466.60 g/mol
Exact Mass466.24
IUPAC Name2-[(3R)-1-benzyl-1-azoniabicyclo[2.2.2]octan-3-yl]-1-[7-(2-methoxyphenyl)-1-benzofuran-2-yl]ethanone
SMILESCOc1ccccc1-c1cccc2cc(C(=O)C[C@H]3C[N+]4(Cc5ccccc5)CCC3CC4)oc12
InChIInChI=1S/C31H32NO3/c1-34-29-13-6-5-11-26(29)27-12-7-10-24-19-30(35-31(24)27)28(33)18-25-21-32(16-14-23(25)15-17-32)20-22-8-3-2-4-9-22/h2-13,19,23,25H,14-18,20-21H2,1H3/q+1/t23?,25-,32?/m0/s1
InChIKeyYGLMMDQWZJXYCI-JWALKRTLSA-N
XLogP6.74
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.60
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(3R)-1-benzyl-1-azoniabicyclo[2.2.2]octan-3-yl]-1-[7-(2-methoxyphenyl)-1-benzofuran-2-yl]ethanone with MolForge

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

Launch Full Analysis

Related Compounds

2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[7-(2-methoxyphenyl)-1-benzofuran-2-yl]ethanone
CID 58485646
1-(7-methoxy-1-benzofuran-2-yl)propan-1-one
CID 65427049
2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(7-pyridin-3-yl-1-benzofuran-2-yl)ethanone
CID 58485546
1-benzyl-1-azoniabicyclo[2.2.2]octan-3-ol bromide
CID 17387179
(E)-1-(7-methoxy-1-benzofuran-2-yl)-3-phenylprop-2-en-1-one
CID 8830594
(7-methoxy-1-benzofuran-2-yl)-[4-(methoxymethyl)piperidin-1-yl]methanone
CID 121091409
(1-benzyl-1-azoniabicyclo[2.2.2]octan-3-yl)-diphenylmethanol chloride
CID 44657133
N-[3-[2-[2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]acetyl]-1-benzofuran-7-yl]phenyl]furan-2-carboxamide
CID 58485507
1-[4-[2-[2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]acetyl]-1-benzofuran-7-yl]phenyl]pyrrolidin-2-one
CID 58485568
(3S)-1-(7-methoxy-1-benzofuran-2-carbonyl)piperidine-3-carboxylic acid
CID 99639026
7-methoxy-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)-1-benzofuran-2-carboxamide
CID 56764219
2-cyclohexyl-1-(7-methyl-1-benzofuran-2-yl)ethanone
CID 115808413

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-benzyl-1-azoniabicyclo[2.2.2]octan-3-yl]-1-[7-(2-methoxyphenyl)-1-benzofuran-2-yl]ethanone?
The IUPAC name of 2-[(3R)-1-benzyl-1-azoniabicyclo[2.2.2]octan-3-yl]-1-[7-(2-methoxyphenyl)-1-benzofuran-2-yl]ethanone (CID 58485521) is 2-[(3R)-1-benzyl-1-azoniabicyclo[2.2.2]octan-3-yl]-1-[7-(2-methoxyphenyl)-1-benzofuran-2-yl]ethanone.
What is the SMILES notation for 2-[(3R)-1-benzyl-1-azoniabicyclo[2.2.2]octan-3-yl]-1-[7-(2-methoxyphenyl)-1-benzofuran-2-yl]ethanone?
The canonical SMILES for 2-[(3R)-1-benzyl-1-azoniabicyclo[2.2.2]octan-3-yl]-1-[7-(2-methoxyphenyl)-1-benzofuran-2-yl]ethanone is COc1ccccc1-c1cccc2cc(C(=O)C[C@H]3C[N+]4(Cc5ccccc5)CCC3CC4)oc12.
What is the InChIKey of 2-[(3R)-1-benzyl-1-azoniabicyclo[2.2.2]octan-3-yl]-1-[7-(2-methoxyphenyl)-1-benzofuran-2-yl]ethanone?
The InChIKey is YGLMMDQWZJXYCI-JWALKRTLSA-N. The full InChI is InChI=1S/C31H32NO3/c1-34-29-13-6-5-11-26(29)27-12-7-10-24-19-30(35-31(24)27)28(33)18-25-21-32(16-14-23(25)15-17-32)20-22-8-3-2-4-9-22/h2-13,19,23,25H,14-18,20-21H2,1H3/q+1/t23?,25-,32?/m0/s1.
What are the key properties of 2-[(3R)-1-benzyl-1-azoniabicyclo[2.2.2]octan-3-yl]-1-[7-(2-methoxyphenyl)-1-benzofuran-2-yl]ethanone?
2-[(3R)-1-benzyl-1-azoniabicyclo[2.2.2]octan-3-yl]-1-[7-(2-methoxyphenyl)-1-benzofuran-2-yl]ethanone has a molecular weight of 466.60 g/mol, XLogP of 6.74, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-benzyl-1-azoniabicyclo[2.2.2]octan-3-yl]-1-[7-(2-methoxyphenyl)-1-benzofuran-2-yl]ethanone is sourced from PubChem (CID 58485521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).