2-[(1S,2S,4S,5R)-5-ethyl-2-[(R)-hydroxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]-N-[6-[[2-[(1S,2S,4S,5R)-5-ethyl-2-[(R)-hydroxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]acetyl]amino]-2-pyridinyl]acetamide

C47H57N7O4+2 — CID 162397254

About 2-[(1S,2S,4S,5R)-5-ethyl-2-[(R)-hydroxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]-N-[6-[[2-[(1S,2S,4S,5R)-5-ethyl-2-[(R)-hydroxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]acetyl]amino]-2-pyridinyl]acetamide

2-[(1S,2S,4S,5R)-5-ethyl-2-[(R)-hydroxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]-N-[6-[[2-[(1S,2S,4S,5R)-5-ethyl-2-[(R)-hydroxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]acetyl]amino]-2-pyridinyl]acetamide (PubChem CID 162397254) has the molecular formula C47H57N7O4+2 and a molecular weight of 784.02 g/mol. Its IUPAC name is 2-[(1S,2S,4S,5R)-5-ethyl-2-[(R)-hydroxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]-N-[6-[[2-[(1S,2S,4S,5R)-5-ethyl-2-[(R)-hydroxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]acetyl]amino]-2-pyridinyl]acetamide.

Molecular Properties

• Compound Name: 2-[(1S,2S,4S,5R)-5-ethyl-2-[(R)-hydroxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]-N-[6-[[2-[(1S,2S,4S,5R)-5-ethyl-2-[(R)-hydroxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]acetyl]amino]-2-pyridinyl]acetamide
• PubChem CID: 162397254
• Molecular Formula: C47H57N7O4+2
• Molecular Weight: 784.02 g/mol
• Exact Mass: 783.45
• IUPAC Name: 2-[(1S,2S,4S,5R)-5-ethyl-2-[(R)-hydroxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]-N-[6-[[2-[(1S,2S,4S,5R)-5-ethyl-2-[(R)-hydroxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]acetyl]amino]-2-pyridinyl]acetamide
• SMILES: CC[C@H]1C[N@+]2(CC(=O)Nc3cccc(NC(=O)C[N@@+]45CC[C@@H](C[C@H]4[C@H](O)c4ccnc6ccccc46)[C@@H](CC)C5)n3)CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccccc12
• InChI: InChI=1S/C47H55N7O4/c1-3-30-26-53(22-18-32(30)24-40(53)46(57)36-16-20-48-38-12-7-5-10-34(36)38)28-44(55)51-42-14-9-15-43(50-42)52-45(56)29-54-23-19-33(31(4-2)27-54)25-41(54)47(58)37-17-21-49-39-13-8-6-11-35(37)39/h5-17,20-21,30-33,40-41,46-47,57-58H,3-4,18-19,22-29H2,1-2H3/p+2/t30-,31-,32-,33-,40-,41-,46+,47+,53-,54-/m0/s1
• InChIKey: HSZKIFBTQUAGMY-LIQXEXIHSA-P
• XLogP: 6.79
• TPSA: 137.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.02
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S,4S,5R)-5-ethyl-2-[(R)-hydroxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]-N-[6-[[2-[(1S,2S,4S,5R)-5-ethyl-2-[(R)-hydroxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]acetyl]amino]-2-pyridinyl]acetamide?

The IUPAC name of 2-[(1S,2S,4S,5R)-5-ethyl-2-[(R)-hydroxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]-N-[6-[[2-[(1S,2S,4S,5R)-5-ethyl-2-[(R)-hydroxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]acetyl]amino]-2-pyridinyl]acetamide (CID 162397254) is 2-[(1S,2S,4S,5R)-5-ethyl-2-[(R)-hydroxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]-N-[6-[[2-[(1S,2S,4S,5R)-5-ethyl-2-[(R)-hydroxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]acetyl]amino]-2-pyridinyl]acetamide.

What is the SMILES notation for 2-[(1S,2S,4S,5R)-5-ethyl-2-[(R)-hydroxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]-N-[6-[[2-[(1S,2S,4S,5R)-5-ethyl-2-[(R)-hydroxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]acetyl]amino]-2-pyridinyl]acetamide?

The canonical SMILES for 2-[(1S,2S,4S,5R)-5-ethyl-2-[(R)-hydroxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]-N-[6-[[2-[(1S,2S,4S,5R)-5-ethyl-2-[(R)-hydroxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]acetyl]amino]-2-pyridinyl]acetamide is CC[C@H]1C[N@+]2(CC(=O)Nc3cccc(NC(=O)C[N@@+]45CC[C@@H](C[C@H]4[C@H](O)c4ccnc6ccccc46)[C@@H](CC)C5)n3)CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccccc12.

What is the InChIKey of 2-[(1S,2S,4S,5R)-5-ethyl-2-[(R)-hydroxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]-N-[6-[[2-[(1S,2S,4S,5R)-5-ethyl-2-[(R)-hydroxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]acetyl]amino]-2-pyridinyl]acetamide?

The InChIKey is HSZKIFBTQUAGMY-LIQXEXIHSA-P. The full InChI is InChI=1S/C47H55N7O4/c1-3-30-26-53(22-18-32(30)24-40(53)46(57)36-16-20-48-38-12-7-5-10-34(36)38)28-44(55)51-42-14-9-15-43(50-42)52-45(56)29-54-23-19-33(31(4-2)27-54)25-41(54)47(58)37-17-21-49-39-13-8-6-11-35(37)39/h5-17,20-21,30-33,40-41,46-47,57-58H,3-4,18-19,22-29H2,1-2H3/p+2/t30-,31-,32-,33-,40-,41-,46+,47+,53-,54-/m0/s1.

What are the key properties of 2-[(1S,2S,4S,5R)-5-ethyl-2-[(R)-hydroxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]-N-[6-[[2-[(1S,2S,4S,5R)-5-ethyl-2-[(R)-hydroxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]acetyl]amino]-2-pyridinyl]acetamide?

2-[(1S,2S,4S,5R)-5-ethyl-2-[(R)-hydroxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]-N-[6-[[2-[(1S,2S,4S,5R)-5-ethyl-2-[(R)-hydroxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]acetyl]amino]-2-pyridinyl]acetamide has a molecular weight of 784.02 g/mol, XLogP of 6.79, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,2S,4S,5R)-5-ethyl-2-[(R)-hydroxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]-N-[6-[[2-[(1S,2S,4S,5R)-5-ethyl-2-[(R)-hydroxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]acetyl]amino]-2-pyridinyl]acetamide is sourced from PubChem (CID 162397254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).