[5-[(3-phenoxy-1-azoniabicyclo[2.2.2]octan-1-yl)methyl]-1,3-oxazol-2-yl]-diphenylmethanolate

C30H30N2O3 — CID 25002749

IUPAC[5-[(3-phenoxy-1-azoniabicyclo[2.2.2]octan-1-yl)methyl]-1,3-oxazol-2-yl]-diphenylmethanolate
SMILES[O-]C(c1ccccc1)(c1ccccc1)c1ncc(C[N+]23CCC(CC2)C(Oc2ccccc2)C3)o1
InChIInChI=1S/C30H30N2O3/c33-30(24-10-4-1-5-11-24,25-12-6-2-7-13-25)29-31-20-27(35-29)21-32-18-16-23(17-19-32)28(22-32)34-26-14-8-3-9-15-26/h1-15,20,23,28H,16-19,21-22H2
InChIKeyHMRWNESXQUFNEC-UHFFFAOYSA-N
MW466.58 g/mol
LogP4.51
Rot. Bonds7

About [5-[(3-phenoxy-1-azoniabicyclo[2.2.2]octan-1-yl)methyl]-1,3-oxazol-2-yl]-diphenylmethanolate

[5-[(3-phenoxy-1-azoniabicyclo[2.2.2]octan-1-yl)methyl]-1,3-oxazol-2-yl]-diphenylmethanolate (PubChem CID 25002749) has the molecular formula C30H30N2O3 and a molecular weight of 466.58 g/mol. Its IUPAC name is [5-[(3-phenoxy-1-azoniabicyclo[2.2.2]octan-1-yl)methyl]-1,3-oxazol-2-yl]-diphenylmethanolate.

Molecular Properties

Compound Name[5-[(3-phenoxy-1-azoniabicyclo[2.2.2]octan-1-yl)methyl]-1,3-oxazol-2-yl]-diphenylmethanolate
PubChem CID25002749
Molecular FormulaC30H30N2O3
Molecular Weight466.58 g/mol
Exact Mass466.23
IUPAC Name[5-[(3-phenoxy-1-azoniabicyclo[2.2.2]octan-1-yl)methyl]-1,3-oxazol-2-yl]-diphenylmethanolate
SMILES[O-]C(c1ccccc1)(c1ccccc1)c1ncc(C[N+]23CCC(CC2)C(Oc2ccccc2)C3)o1
InChIInChI=1S/C30H30N2O3/c33-30(24-10-4-1-5-11-24,25-12-6-2-7-13-25)29-31-20-27(35-29)21-32-18-16-23(17-19-32)28(22-32)34-26-14-8-3-9-15-26/h1-15,20,23,28H,16-19,21-22H2
InChIKeyHMRWNESXQUFNEC-UHFFFAOYSA-N
XLogP4.51
TPSA58.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.58
LogP ≤ 54.51
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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Related Compounds

diphenyl-[5-[[(3R)-3-[4-(trifluoromethyl)phenoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]methanol
CID 59226111
[5-[[(3S)-3-(3-chloro-4-methylphenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-cyclohexyl-phenylmethanolate
CID 25007777
(R)-cyclobutyl-phenyl-[5-[(3-phenylmethoxy-1-azoniabicyclo[2.2.2]octan-1-yl)methyl]-1,3-oxazol-2-yl]methanol
CID 25003828
(R)-cyclohexyl-[5-[[(3R)-3-(oxan-2-yloxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-phenylmethanol
CID 59226194
[5-[[(3R)-3-[(3-fluorophenyl)methoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-diphenylmethanol
CID 59226161
[5-[[(3R)-3-[(4-fluorophenyl)methoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3,4-oxadiazol-2-yl]-diphenylmethanolate
CID 25007049
(R)-[5-[[(3R)-3-benzylsulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-cyclohexyl-phenylmethanolate
CID 25005201
(R)-cyclohexyl-[5-[[(3R)-3-(4-fluorophenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3,4-oxadiazol-2-yl]-phenylmethanol
CID 25007417
(R)-cyclohexyl-phenyl-[5-[[(3S)-3-(phenylsulfanylmethyl)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]methanol
CID 25005196
[5-[[(3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-diphenylmethanol
CID 44816387
(S)-[5-(1-azoniabicyclo[2.2.2]octan-1-ylmethyl)-1,3-oxazol-2-yl]-cyclohexyl-phenylmethanol
CID 59226191
[5-[[(3R)-3-(4-fluoro-3-methylphenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-diphenylmethanol
CID 44816559

Frequently Asked Questions

What is the IUPAC name of [5-[(3-phenoxy-1-azoniabicyclo[2.2.2]octan-1-yl)methyl]-1,3-oxazol-2-yl]-diphenylmethanolate?
The IUPAC name of [5-[(3-phenoxy-1-azoniabicyclo[2.2.2]octan-1-yl)methyl]-1,3-oxazol-2-yl]-diphenylmethanolate (CID 25002749) is [5-[(3-phenoxy-1-azoniabicyclo[2.2.2]octan-1-yl)methyl]-1,3-oxazol-2-yl]-diphenylmethanolate.
What is the SMILES notation for [5-[(3-phenoxy-1-azoniabicyclo[2.2.2]octan-1-yl)methyl]-1,3-oxazol-2-yl]-diphenylmethanolate?
The canonical SMILES for [5-[(3-phenoxy-1-azoniabicyclo[2.2.2]octan-1-yl)methyl]-1,3-oxazol-2-yl]-diphenylmethanolate is [O-]C(c1ccccc1)(c1ccccc1)c1ncc(C[N+]23CCC(CC2)C(Oc2ccccc2)C3)o1.
What is the InChIKey of [5-[(3-phenoxy-1-azoniabicyclo[2.2.2]octan-1-yl)methyl]-1,3-oxazol-2-yl]-diphenylmethanolate?
The InChIKey is HMRWNESXQUFNEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O3/c33-30(24-10-4-1-5-11-24,25-12-6-2-7-13-25)29-31-20-27(35-29)21-32-18-16-23(17-19-32)28(22-32)34-26-14-8-3-9-15-26/h1-15,20,23,28H,16-19,21-22H2.
What are the key properties of [5-[(3-phenoxy-1-azoniabicyclo[2.2.2]octan-1-yl)methyl]-1,3-oxazol-2-yl]-diphenylmethanolate?
[5-[(3-phenoxy-1-azoniabicyclo[2.2.2]octan-1-yl)methyl]-1,3-oxazol-2-yl]-diphenylmethanolate has a molecular weight of 466.58 g/mol, XLogP of 4.51, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(3-phenoxy-1-azoniabicyclo[2.2.2]octan-1-yl)methyl]-1,3-oxazol-2-yl]-diphenylmethanolate is sourced from PubChem (CID 25002749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).