N-(1-azabicyclo[2.2.2]octan-4-ylmethyl)-2-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-2-oxoacetamide

C32H35ClN2O6 — CID 90127260

About N-(1-azabicyclo[2.2.2]octan-4-ylmethyl)-2-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-2-oxoacetamide

N-(1-azabicyclo[2.2.2]octan-4-ylmethyl)-2-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-2-oxoacetamide (PubChem CID 90127260) has the molecular formula C32H35ClN2O6 and a molecular weight of 579.09 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-4-ylmethyl)-2-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-2-oxoacetamide.

Molecular Properties

• Compound Name: N-(1-azabicyclo[2.2.2]octan-4-ylmethyl)-2-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-2-oxoacetamide
• PubChem CID: 90127260
• Molecular Formula: C32H35ClN2O6
• Molecular Weight: 579.09 g/mol
• Exact Mass: 578.22
• IUPAC Name: N-(1-azabicyclo[2.2.2]octan-4-ylmethyl)-2-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-2-oxoacetamide
• SMILES: COc1ccc(COc2ccc(C(=O)C(=O)NCC34CCN(CC3)CC4)c(Cl)c2OCc2ccc(OC)cc2)cc1
• InChI: InChI=1S/C32H35ClN2O6/c1-38-24-7-3-22(4-8-24)19-40-27-12-11-26(28(33)30(27)41-20-23-5-9-25(39-2)10-6-23)29(36)31(37)34-21-32-13-16-35(17-14-32)18-15-32/h3-12H,13-21H2,1-2H3,(H,34,37)
• InChIKey: JDZYSHLJXWMONI-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 86.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.09
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(1-azabicyclo[2.2.2]octan-4-ylmethyl)-2-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-2-oxoacetamide?

The IUPAC name of N-(1-azabicyclo[2.2.2]octan-4-ylmethyl)-2-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-2-oxoacetamide (CID 90127260) is N-(1-azabicyclo[2.2.2]octan-4-ylmethyl)-2-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-2-oxoacetamide.

What is the SMILES notation for N-(1-azabicyclo[2.2.2]octan-4-ylmethyl)-2-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-2-oxoacetamide?

The canonical SMILES for N-(1-azabicyclo[2.2.2]octan-4-ylmethyl)-2-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-2-oxoacetamide is COc1ccc(COc2ccc(C(=O)C(=O)NCC34CCN(CC3)CC4)c(Cl)c2OCc2ccc(OC)cc2)cc1.

What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-4-ylmethyl)-2-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-2-oxoacetamide?

The InChIKey is JDZYSHLJXWMONI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35ClN2O6/c1-38-24-7-3-22(4-8-24)19-40-27-12-11-26(28(33)30(27)41-20-23-5-9-25(39-2)10-6-23)29(36)31(37)34-21-32-13-16-35(17-14-32)18-15-32/h3-12H,13-21H2,1-2H3,(H,34,37).

What are the key properties of N-(1-azabicyclo[2.2.2]octan-4-ylmethyl)-2-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-2-oxoacetamide?

N-(1-azabicyclo[2.2.2]octan-4-ylmethyl)-2-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-2-oxoacetamide has a molecular weight of 579.09 g/mol, XLogP of 5.30, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-azabicyclo[2.2.2]octan-4-ylmethyl)-2-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-2-oxoacetamide is sourced from PubChem (CID 90127260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).