2-[(1S,2R,4S,5R)-5-ethenyl-2-[(S)-phenylmethoxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]-N-phenylacetamide

C34H36N3O2+ — CID 170905026

About 2-[(1S,2R,4S,5R)-5-ethenyl-2-[(S)-phenylmethoxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]-N-phenylacetamide

2-[(1S,2R,4S,5R)-5-ethenyl-2-[(S)-phenylmethoxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]-N-phenylacetamide (PubChem CID 170905026) has the molecular formula C34H36N3O2+ and a molecular weight of 518.68 g/mol. Its IUPAC name is 2-[(1S,2R,4S,5R)-5-ethenyl-2-[(S)-phenylmethoxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[(1S,2R,4S,5R)-5-ethenyl-2-[(S)-phenylmethoxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]-N-phenylacetamide
• PubChem CID: 170905026
• Molecular Formula: C34H36N3O2+
• Molecular Weight: 518.68 g/mol
• Exact Mass: 518.28
• IUPAC Name: 2-[(1S,2R,4S,5R)-5-ethenyl-2-[(S)-phenylmethoxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]-N-phenylacetamide
• SMILES: C=C[C@H]1C[N@+]2(CC(=O)Nc3ccccc3)CC[C@H]1C[C@@H]2[C@@H](OCc1ccccc1)c1ccnc2ccccc12
• InChI: InChI=1S/C34H35N3O2/c1-2-26-22-37(23-33(38)36-28-13-7-4-8-14-28)20-18-27(26)21-32(37)34(39-24-25-11-5-3-6-12-25)30-17-19-35-31-16-10-9-15-29(30)31/h2-17,19,26-27,32,34H,1,18,20-24H2/p+1/t26-,27-,32+,34-,37-/m0/s1
• InChIKey: ROGNXOYSEBFVAQ-NMXLXZKWSA-O
• XLogP: 6.54
• TPSA: 51.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.68
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R,4S,5R)-5-ethenyl-2-[(S)-phenylmethoxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]-N-phenylacetamide?

The IUPAC name of 2-[(1S,2R,4S,5R)-5-ethenyl-2-[(S)-phenylmethoxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]-N-phenylacetamide (CID 170905026) is 2-[(1S,2R,4S,5R)-5-ethenyl-2-[(S)-phenylmethoxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]-N-phenylacetamide.

What is the SMILES notation for 2-[(1S,2R,4S,5R)-5-ethenyl-2-[(S)-phenylmethoxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]-N-phenylacetamide?

The canonical SMILES for 2-[(1S,2R,4S,5R)-5-ethenyl-2-[(S)-phenylmethoxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]-N-phenylacetamide is C=C[C@H]1C[N@+]2(CC(=O)Nc3ccccc3)CC[C@H]1C[C@@H]2[C@@H](OCc1ccccc1)c1ccnc2ccccc12.

What is the InChIKey of 2-[(1S,2R,4S,5R)-5-ethenyl-2-[(S)-phenylmethoxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]-N-phenylacetamide?

The InChIKey is ROGNXOYSEBFVAQ-NMXLXZKWSA-O. The full InChI is InChI=1S/C34H35N3O2/c1-2-26-22-37(23-33(38)36-28-13-7-4-8-14-28)20-18-27(26)21-32(37)34(39-24-25-11-5-3-6-12-25)30-17-19-35-31-16-10-9-15-29(30)31/h2-17,19,26-27,32,34H,1,18,20-24H2/p+1/t26-,27-,32+,34-,37-/m0/s1.

What are the key properties of 2-[(1S,2R,4S,5R)-5-ethenyl-2-[(S)-phenylmethoxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]-N-phenylacetamide?

2-[(1S,2R,4S,5R)-5-ethenyl-2-[(S)-phenylmethoxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]-N-phenylacetamide has a molecular weight of 518.68 g/mol, XLogP of 6.54, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,2R,4S,5R)-5-ethenyl-2-[(S)-phenylmethoxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]-N-phenylacetamide is sourced from PubChem (CID 170905026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).