1-azabicyclo[2.2.2]octan-3-yl 2-[3-[2-(1-azabicyclo[2.2.2]octan-3-yloxy)-1-hydroxy-2-oxoethyl]phenoxy]-2-phenylacetate

C30H36N2O6 — CID 123862337

About 1-azabicyclo[2.2.2]octan-3-yl 2-[3-[2-(1-azabicyclo[2.2.2]octan-3-yloxy)-1-hydroxy-2-oxoethyl]phenoxy]-2-phenylacetate

1-azabicyclo[2.2.2]octan-3-yl 2-[3-[2-(1-azabicyclo[2.2.2]octan-3-yloxy)-1-hydroxy-2-oxoethyl]phenoxy]-2-phenylacetate (PubChem CID 123862337) has the molecular formula C30H36N2O6 and a molecular weight of 520.63 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-3-yl 2-[3-[2-(1-azabicyclo[2.2.2]octan-3-yloxy)-1-hydroxy-2-oxoethyl]phenoxy]-2-phenylacetate.

Molecular Properties

• Compound Name: 1-azabicyclo[2.2.2]octan-3-yl 2-[3-[2-(1-azabicyclo[2.2.2]octan-3-yloxy)-1-hydroxy-2-oxoethyl]phenoxy]-2-phenylacetate
• PubChem CID: 123862337
• Molecular Formula: C30H36N2O6
• Molecular Weight: 520.63 g/mol
• Exact Mass: 520.26
• IUPAC Name: 1-azabicyclo[2.2.2]octan-3-yl 2-[3-[2-(1-azabicyclo[2.2.2]octan-3-yloxy)-1-hydroxy-2-oxoethyl]phenoxy]-2-phenylacetate
• SMILES: O=C(OC1CN2CCC1CC2)C(O)c1cccc(OC(C(=O)OC2CN3CCC2CC3)c2ccccc2)c1
• InChI: InChI=1S/C30H36N2O6/c33-27(29(34)37-25-18-31-13-9-20(25)10-14-31)23-7-4-8-24(17-23)36-28(22-5-2-1-3-6-22)30(35)38-26-19-32-15-11-21(26)12-16-32/h1-8,17,20-21,25-28,33H,9-16,18-19H2
• InChIKey: ASTLCSBBJVDLMZ-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 88.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.63
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl 2-[3-[2-(1-azabicyclo[2.2.2]octan-3-yloxy)-1-hydroxy-2-oxoethyl]phenoxy]-2-phenylacetate?

The IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl 2-[3-[2-(1-azabicyclo[2.2.2]octan-3-yloxy)-1-hydroxy-2-oxoethyl]phenoxy]-2-phenylacetate (CID 123862337) is 1-azabicyclo[2.2.2]octan-3-yl 2-[3-[2-(1-azabicyclo[2.2.2]octan-3-yloxy)-1-hydroxy-2-oxoethyl]phenoxy]-2-phenylacetate.

What is the SMILES notation for 1-azabicyclo[2.2.2]octan-3-yl 2-[3-[2-(1-azabicyclo[2.2.2]octan-3-yloxy)-1-hydroxy-2-oxoethyl]phenoxy]-2-phenylacetate?

The canonical SMILES for 1-azabicyclo[2.2.2]octan-3-yl 2-[3-[2-(1-azabicyclo[2.2.2]octan-3-yloxy)-1-hydroxy-2-oxoethyl]phenoxy]-2-phenylacetate is O=C(OC1CN2CCC1CC2)C(O)c1cccc(OC(C(=O)OC2CN3CCC2CC3)c2ccccc2)c1.

What is the InChIKey of 1-azabicyclo[2.2.2]octan-3-yl 2-[3-[2-(1-azabicyclo[2.2.2]octan-3-yloxy)-1-hydroxy-2-oxoethyl]phenoxy]-2-phenylacetate?

The InChIKey is ASTLCSBBJVDLMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O6/c33-27(29(34)37-25-18-31-13-9-20(25)10-14-31)23-7-4-8-24(17-23)36-28(22-5-2-1-3-6-22)30(35)38-26-19-32-15-11-21(26)12-16-32/h1-8,17,20-21,25-28,33H,9-16,18-19H2.

What are the key properties of 1-azabicyclo[2.2.2]octan-3-yl 2-[3-[2-(1-azabicyclo[2.2.2]octan-3-yloxy)-1-hydroxy-2-oxoethyl]phenoxy]-2-phenylacetate?

1-azabicyclo[2.2.2]octan-3-yl 2-[3-[2-(1-azabicyclo[2.2.2]octan-3-yloxy)-1-hydroxy-2-oxoethyl]phenoxy]-2-phenylacetate has a molecular weight of 520.63 g/mol, XLogP of 3.11, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-azabicyclo[2.2.2]octan-3-yl 2-[3-[2-(1-azabicyclo[2.2.2]octan-3-yloxy)-1-hydroxy-2-oxoethyl]phenoxy]-2-phenylacetate is sourced from PubChem (CID 123862337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).