[1-[2-(4-methoxyanilino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate

C30H33N2O5+ — CID 11364069

IUPAC[1-[2-(4-methoxyanilino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate
SMILESCOc1ccc(NC(=O)C[N+]23CCC(CC2)C(OC(=O)C(O)(c2ccccc2)c2ccccc2)C3)cc1
InChIInChI=1S/C30H32N2O5/c1-36-26-14-12-25(13-15-26)31-28(33)21-32-18-16-22(17-19-32)27(20-32)37-29(34)30(35,23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2-15,22,27,35H,16-21H2,1H3/p+1
InChIKeyYXLLKNXQWPFDAZ-UHFFFAOYSA-O
MW501.60 g/mol
LogP3.72
Rot. Bonds8

About [1-[2-(4-methoxyanilino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate

[1-[2-(4-methoxyanilino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate (PubChem CID 11364069) has the molecular formula C30H33N2O5+ and a molecular weight of 501.60 g/mol. Its IUPAC name is [1-[2-(4-methoxyanilino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate.

Molecular Properties

Compound Name[1-[2-(4-methoxyanilino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate
PubChem CID11364069
Molecular FormulaC30H33N2O5+
Molecular Weight501.60 g/mol
Exact Mass501.24
IUPAC Name[1-[2-(4-methoxyanilino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate
SMILESCOc1ccc(NC(=O)C[N+]23CCC(CC2)C(OC(=O)C(O)(c2ccccc2)c2ccccc2)C3)cc1
InChIInChI=1S/C30H32N2O5/c1-36-26-14-12-25(13-15-26)31-28(33)21-32-18-16-22(17-19-32)27(20-32)37-29(34)30(35,23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2-15,22,27,35H,16-21H2,1H3/p+1
InChIKeyYXLLKNXQWPFDAZ-UHFFFAOYSA-O
XLogP3.72
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.60
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(3R)-1-[2-(4-nitroanilino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 87422410
[(3R)-1-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 87422338
[1-[3-(4-methoxyphenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide
CID 161284963
[(3R)-1-(4-anilino-4-oxobutyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 67497589
[(3R)-1-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 87422391
[(3R)-1-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 87423677
[1-[2-oxo-2-(pyrimidin-5-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-hydroxy-2-phenyl-2-thiophen-3-ylacetate bromide
CID 87436873
3-[[[2-[3-(2-hydroxy-2,2-diphenylacetyl)oxy-1-azoniabicyclo[2.2.2]octan-1-yl]acetyl]amino]methyl]phenolate
CID 11329523
[1-[2-[(3-hydroxyphenyl)methylamino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 11329524
[(3R)-1-[3-[(3,5-dimethoxybenzoyl)amino]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 67497081
[(3R)-1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-phenyl-2-thiophen-3-ylacetate bromide
CID 11642451
[(3R)-1-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-phenyl-2-thiophen-3-ylacetate
CID 11642553

Frequently Asked Questions

What is the IUPAC name of [1-[2-(4-methoxyanilino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate?
The IUPAC name of [1-[2-(4-methoxyanilino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate (CID 11364069) is [1-[2-(4-methoxyanilino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate.
What is the SMILES notation for [1-[2-(4-methoxyanilino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate?
The canonical SMILES for [1-[2-(4-methoxyanilino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate is COc1ccc(NC(=O)C[N+]23CCC(CC2)C(OC(=O)C(O)(c2ccccc2)c2ccccc2)C3)cc1.
What is the InChIKey of [1-[2-(4-methoxyanilino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate?
The InChIKey is YXLLKNXQWPFDAZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H32N2O5/c1-36-26-14-12-25(13-15-26)31-28(33)21-32-18-16-22(17-19-32)27(20-32)37-29(34)30(35,23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2-15,22,27,35H,16-21H2,1H3/p+1.
What are the key properties of [1-[2-(4-methoxyanilino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate?
[1-[2-(4-methoxyanilino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate has a molecular weight of 501.60 g/mol, XLogP of 3.72, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(4-methoxyanilino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate is sourced from PubChem (CID 11364069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).