3-(1,3-dioxolan-2-yl)propyl 1-[4-[[3-[(1S)-3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-oxo-1-phenylpropyl]phenoxy]methyl]benzoyl]piperidine-4-carboxylate

C42H50N2O8 — CID 161120442

About 3-(1,3-dioxolan-2-yl)propyl 1-[4-[[3-[(1S)-3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-oxo-1-phenylpropyl]phenoxy]methyl]benzoyl]piperidine-4-carboxylate

3-(1,3-dioxolan-2-yl)propyl 1-[4-[[3-[(1S)-3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-oxo-1-phenylpropyl]phenoxy]methyl]benzoyl]piperidine-4-carboxylate (PubChem CID 161120442) has the molecular formula C42H50N2O8 and a molecular weight of 710.87 g/mol. Its IUPAC name is 3-(1,3-dioxolan-2-yl)propyl 1-[4-[[3-[(1S)-3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-oxo-1-phenylpropyl]phenoxy]methyl]benzoyl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: 3-(1,3-dioxolan-2-yl)propyl 1-[4-[[3-[(1S)-3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-oxo-1-phenylpropyl]phenoxy]methyl]benzoyl]piperidine-4-carboxylate
• PubChem CID: 161120442
• Molecular Formula: C42H50N2O8
• Molecular Weight: 710.87 g/mol
• Exact Mass: 710.36
• IUPAC Name: 3-(1,3-dioxolan-2-yl)propyl 1-[4-[[3-[(1S)-3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-oxo-1-phenylpropyl]phenoxy]methyl]benzoyl]piperidine-4-carboxylate
• SMILES: O=C(C[C@@H](c1ccccc1)c1cccc(OCc2ccc(C(=O)N3CCC(C(=O)OCCCC4OCCO4)CC3)cc2)c1)O[C@H]1CN2CCC1CC2
• InChI: InChI=1S/C42H50N2O8/c45-39(52-38-28-43-19-15-32(38)16-20-43)27-37(31-6-2-1-3-7-31)35-8-4-9-36(26-35)51-29-30-11-13-33(14-12-30)41(46)44-21-17-34(18-22-44)42(47)50-23-5-10-40-48-24-25-49-40/h1-4,6-9,11-14,26,32,34,37-38,40H,5,10,15-25,27-29H2/t37-,38-/m0/s1
• InChIKey: UKWMQHUCSBFROU-UWXQCODUSA-N
• XLogP: 5.97
• TPSA: 103.84 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.87
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxolan-2-yl)propyl 1-[4-[[3-[(1S)-3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-oxo-1-phenylpropyl]phenoxy]methyl]benzoyl]piperidine-4-carboxylate?

The IUPAC name of 3-(1,3-dioxolan-2-yl)propyl 1-[4-[[3-[(1S)-3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-oxo-1-phenylpropyl]phenoxy]methyl]benzoyl]piperidine-4-carboxylate (CID 161120442) is 3-(1,3-dioxolan-2-yl)propyl 1-[4-[[3-[(1S)-3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-oxo-1-phenylpropyl]phenoxy]methyl]benzoyl]piperidine-4-carboxylate.

What is the SMILES notation for 3-(1,3-dioxolan-2-yl)propyl 1-[4-[[3-[(1S)-3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-oxo-1-phenylpropyl]phenoxy]methyl]benzoyl]piperidine-4-carboxylate?

The canonical SMILES for 3-(1,3-dioxolan-2-yl)propyl 1-[4-[[3-[(1S)-3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-oxo-1-phenylpropyl]phenoxy]methyl]benzoyl]piperidine-4-carboxylate is O=C(C[C@@H](c1ccccc1)c1cccc(OCc2ccc(C(=O)N3CCC(C(=O)OCCCC4OCCO4)CC3)cc2)c1)O[C@H]1CN2CCC1CC2.

What is the InChIKey of 3-(1,3-dioxolan-2-yl)propyl 1-[4-[[3-[(1S)-3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-oxo-1-phenylpropyl]phenoxy]methyl]benzoyl]piperidine-4-carboxylate?

The InChIKey is UKWMQHUCSBFROU-UWXQCODUSA-N. The full InChI is InChI=1S/C42H50N2O8/c45-39(52-38-28-43-19-15-32(38)16-20-43)27-37(31-6-2-1-3-7-31)35-8-4-9-36(26-35)51-29-30-11-13-33(14-12-30)41(46)44-21-17-34(18-22-44)42(47)50-23-5-10-40-48-24-25-49-40/h1-4,6-9,11-14,26,32,34,37-38,40H,5,10,15-25,27-29H2/t37-,38-/m0/s1.

What are the key properties of 3-(1,3-dioxolan-2-yl)propyl 1-[4-[[3-[(1S)-3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-oxo-1-phenylpropyl]phenoxy]methyl]benzoyl]piperidine-4-carboxylate?

3-(1,3-dioxolan-2-yl)propyl 1-[4-[[3-[(1S)-3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-oxo-1-phenylpropyl]phenoxy]methyl]benzoyl]piperidine-4-carboxylate has a molecular weight of 710.87 g/mol, XLogP of 5.97, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,3-dioxolan-2-yl)propyl 1-[4-[[3-[(1S)-3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-oxo-1-phenylpropyl]phenoxy]methyl]benzoyl]piperidine-4-carboxylate is sourced from PubChem (CID 161120442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).