4-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetyl]-N-[[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-(2-hydroxy-4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methyl]piperazine-1-carboxamide chloride

C39H48ClFN6O6 — CID 159529382

About 4-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetyl]-N-[[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-(2-hydroxy-4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methyl]piperazine-1-carboxamide chloride

4-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetyl]-N-[[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-(2-hydroxy-4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methyl]piperazine-1-carboxamide chloride (PubChem CID 159529382) has the molecular formula C39H48ClFN6O6 and a molecular weight of 751.30 g/mol. Its IUPAC name is 4-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetyl]-N-[[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-(2-hydroxy-4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methyl]piperazine-1-carboxamide chloride.

Molecular Properties

• Compound Name: 4-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetyl]-N-[[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-(2-hydroxy-4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methyl]piperazine-1-carboxamide chloride
• PubChem CID: 159529382
• Molecular Formula: C39H48ClFN6O6
• Molecular Weight: 751.30 g/mol
• Exact Mass: 750.33
• IUPAC Name: 4-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetyl]-N-[[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-(2-hydroxy-4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methyl]piperazine-1-carboxamide chloride
• SMILES: COc1ccc([C@@H]2[C@@H](CC[C@H](O)c3ccc(F)cc3)C(=O)N2c2ccc(CNC(=O)N3CCN(C(=O)C[N+]45CCN(CC4)CC5)CC3)cc2)c(O)c1.[Cl-]
• InChI: InChI=1S/C39H47FN6O6.ClH/c1-52-31-10-11-32(35(48)24-31)37-33(12-13-34(47)28-4-6-29(40)7-5-28)38(50)45(37)30-8-2-27(3-9-30)25-41-39(51)44-16-14-43(15-17-44)36(49)26-46-21-18-42(19-22-46)20-23-46;/h2-11,24,33-34,37,47H,12-23,25-26H2,1H3,(H-,41,48,51);1H/t33-,34+,37-;/m1./s1
• InChIKey: JAVNTRIGIIZBPU-UOVMOCPVSA-N
• XLogP: 0.26
• TPSA: 125.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	751.30
LogP ≤ 5	0.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetyl]-N-[[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-(2-hydroxy-4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methyl]piperazine-1-carboxamide chloride?

The IUPAC name of 4-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetyl]-N-[[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-(2-hydroxy-4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methyl]piperazine-1-carboxamide chloride (CID 159529382) is 4-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetyl]-N-[[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-(2-hydroxy-4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methyl]piperazine-1-carboxamide chloride.

What is the SMILES notation for 4-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetyl]-N-[[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-(2-hydroxy-4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methyl]piperazine-1-carboxamide chloride?

The canonical SMILES for 4-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetyl]-N-[[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-(2-hydroxy-4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methyl]piperazine-1-carboxamide chloride is COc1ccc([C@@H]2[C@@H](CC[C@H](O)c3ccc(F)cc3)C(=O)N2c2ccc(CNC(=O)N3CCN(C(=O)C[N+]45CCN(CC4)CC5)CC3)cc2)c(O)c1.[Cl-].

What is the InChIKey of 4-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetyl]-N-[[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-(2-hydroxy-4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methyl]piperazine-1-carboxamide chloride?

The InChIKey is JAVNTRIGIIZBPU-UOVMOCPVSA-N. The full InChI is InChI=1S/C39H47FN6O6.ClH/c1-52-31-10-11-32(35(48)24-31)37-33(12-13-34(47)28-4-6-29(40)7-5-28)38(50)45(37)30-8-2-27(3-9-30)25-41-39(51)44-16-14-43(15-17-44)36(49)26-46-21-18-42(19-22-46)20-23-46;/h2-11,24,33-34,37,47H,12-23,25-26H2,1H3,(H-,41,48,51);1H/t33-,34+,37-;/m1./s1.

What are the key properties of 4-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetyl]-N-[[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-(2-hydroxy-4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methyl]piperazine-1-carboxamide chloride?

4-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetyl]-N-[[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-(2-hydroxy-4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methyl]piperazine-1-carboxamide chloride has a molecular weight of 751.30 g/mol, XLogP of 0.26, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetyl]-N-[[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-(2-hydroxy-4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methyl]piperazine-1-carboxamide chloride is sourced from PubChem (CID 159529382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).