[5-[[(3S)-3-(3-chloro-4-methylphenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-cyclohexyl-phenylmethanolate

C31H37ClN2O3 — CID 25007777

About [5-[[(3S)-3-(3-chloro-4-methylphenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-cyclohexyl-phenylmethanolate

[5-[[(3S)-3-(3-chloro-4-methylphenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-cyclohexyl-phenylmethanolate (PubChem CID 25007777) has the molecular formula C31H37ClN2O3 and a molecular weight of 521.10 g/mol. Its IUPAC name is [5-[[(3S)-3-(3-chloro-4-methylphenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-cyclohexyl-phenylmethanolate.

Molecular Properties

• Compound Name: [5-[[(3S)-3-(3-chloro-4-methylphenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-cyclohexyl-phenylmethanolate
• PubChem CID: 25007777
• Molecular Formula: C31H37ClN2O3
• Molecular Weight: 521.10 g/mol
• Exact Mass: 520.25
• IUPAC Name: [5-[[(3S)-3-(3-chloro-4-methylphenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-cyclohexyl-phenylmethanolate
• SMILES: Cc1ccc(O[C@@H]2C[N+]3(Cc4cnc(C([O-])(c5ccccc5)C5CCCCC5)o4)CCC2CC3)cc1Cl
• InChI: InChI=1S/C31H37ClN2O3/c1-22-12-13-26(18-28(22)32)36-29-21-34(16-14-23(29)15-17-34)20-27-19-33-30(37-27)31(35,24-8-4-2-5-9-24)25-10-6-3-7-11-25/h2,4-5,8-9,12-13,18-19,23,25,29H,3,6-7,10-11,14-17,20-21H2,1H3/t23?,29-,31?,34?/m1/s1
• InChIKey: HJMDJHDJYZAGAS-MQKMZJFESA-N
• XLogP: 6.01
• TPSA: 58.32 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.10
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-[[(3S)-3-(3-chloro-4-methylphenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-cyclohexyl-phenylmethanolate?

The IUPAC name of [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) is [5-[[(3S)-3-(3-chloro-4-methylphenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-cyclohexyl-phenylmethanolate.

What is the SMILES notation for [5-[[(3S)-3-(3-chloro-4-methylphenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-cyclohexyl-phenylmethanolate?

The canonical SMILES for [5-[[(3S)-3-(3-chloro-4-methylphenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-cyclohexyl-phenylmethanolate is Cc1ccc(O[C@@H]2C[N+]3(Cc4cnc(C([O-])(c5ccccc5)C5CCCCC5)o4)CCC2CC3)cc1Cl.

What is the InChIKey of [5-[[(3S)-3-(3-chloro-4-methylphenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-cyclohexyl-phenylmethanolate?

The InChIKey is HJMDJHDJYZAGAS-MQKMZJFESA-N. The full InChI is InChI=1S/C31H37ClN2O3/c1-22-12-13-26(18-28(22)32)36-29-21-34(16-14-23(29)15-17-34)20-27-19-33-30(37-27)31(35,24-8-4-2-5-9-24)25-10-6-3-7-11-25/h2,4-5,8-9,12-13,18-19,23,25,29H,3,6-7,10-11,14-17,20-21H2,1H3/t23?,29-,31?,34?/m1/s1.

What are the key properties of [5-[[(3S)-3-(3-chloro-4-methylphenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-cyclohexyl-phenylmethanolate?

[5-[[(3S)-3-(3-chloro-4-methylphenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-cyclohexyl-phenylmethanolate has a molecular weight of 521.10 g/mol, XLogP of 6.01, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[(3S)-3-(3-chloro-4-methylphenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-cyclohexyl-phenylmethanolate is sourced from PubChem (CID 25007777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).