2-[(1S,2S,4S,5R)-5-ethenyl-2-[(R)-hydroxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]-1-naphthalen-2-ylethanone

C31H31N2O2+ — CID 154707050

About 2-[(1S,2S,4S,5R)-5-ethenyl-2-[(R)-hydroxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]-1-naphthalen-2-ylethanone

2-[(1S,2S,4S,5R)-5-ethenyl-2-[(R)-hydroxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]-1-naphthalen-2-ylethanone (PubChem CID 154707050) has the molecular formula C31H31N2O2+ and a molecular weight of 463.60 g/mol. Its IUPAC name is 2-[(1S,2S,4S,5R)-5-ethenyl-2-[(R)-hydroxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]-1-naphthalen-2-ylethanone.

Molecular Properties

• Compound Name: 2-[(1S,2S,4S,5R)-5-ethenyl-2-[(R)-hydroxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]-1-naphthalen-2-ylethanone
• PubChem CID: 154707050
• Molecular Formula: C31H31N2O2+
• Molecular Weight: 463.60 g/mol
• Exact Mass: 463.24
• IUPAC Name: 2-[(1S,2S,4S,5R)-5-ethenyl-2-[(R)-hydroxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]-1-naphthalen-2-ylethanone
• SMILES: C=C[C@H]1C[N@+]2(CC(=O)c3ccc4ccccc4c3)CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccccc12
• InChI: InChI=1S/C31H31N2O2/c1-2-21-19-33(20-30(34)25-12-11-22-7-3-4-8-23(22)17-25)16-14-24(21)18-29(33)31(35)27-13-15-32-28-10-6-5-9-26(27)28/h2-13,15,17,21,24,29,31,35H,1,14,16,18-20H2/q+1/t21-,24-,29-,31+,33-/m0/s1
• InChIKey: RNADWBBTFWGVOW-UJLJLDBUSA-N
• XLogP: 5.72
• TPSA: 50.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.60
LogP ≤ 5	5.72
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,2S,4S,5R)-5-ethenyl-2-[(R)-hydroxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]-1-naphthalen-2-ylethanone?

The IUPAC name of 2-[(1S,2S,4S,5R)-5-ethenyl-2-[(R)-hydroxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]-1-naphthalen-2-ylethanone (CID 154707050) is 2-[(1S,2S,4S,5R)-5-ethenyl-2-[(R)-hydroxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]-1-naphthalen-2-ylethanone.

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

The canonical SMILES for 2-[(1S,2S,4S,5R)-5-ethenyl-2-[(R)-hydroxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]-1-naphthalen-2-ylethanone is C=C[C@H]1C[N@+]2(CC(=O)c3ccc4ccccc4c3)CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccccc12.

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

The InChIKey is RNADWBBTFWGVOW-UJLJLDBUSA-N. The full InChI is InChI=1S/C31H31N2O2/c1-2-21-19-33(20-30(34)25-12-11-22-7-3-4-8-23(22)17-25)16-14-24(21)18-29(33)31(35)27-13-15-32-28-10-6-5-9-26(27)28/h2-13,15,17,21,24,29,31,35H,1,14,16,18-20H2/q+1/t21-,24-,29-,31+,33-/m0/s1.

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

2-[(1S,2S,4S,5R)-5-ethenyl-2-[(R)-hydroxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]-1-naphthalen-2-ylethanone has a molecular weight of 463.60 g/mol, XLogP of 5.72, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,2S,4S,5R)-5-ethenyl-2-[(R)-hydroxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]-1-naphthalen-2-ylethanone is sourced from PubChem (CID 154707050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).