2-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-2-oxoacetamide

C32H35ClN2O6 — CID 90127440

About 2-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-2-oxoacetamide

2-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-2-oxoacetamide (PubChem CID 90127440) has the molecular formula C32H35ClN2O6 and a molecular weight of 579.09 g/mol. Its IUPAC name is 2-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-2-oxoacetamide.

Molecular Properties

• Compound Name: 2-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-2-oxoacetamide
• PubChem CID: 90127440
• Molecular Formula: C32H35ClN2O6
• Molecular Weight: 579.09 g/mol
• Exact Mass: 578.22
• IUPAC Name: 2-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-2-oxoacetamide
• SMILES: COc1ccc(COc2ccc(C(=O)C(=O)NC3C[C@H]4CC[C@@H](C3)N4C)c(Cl)c2OCc2ccc(OC)cc2)cc1
• InChI: InChI=1S/C32H35ClN2O6/c1-35-23-8-9-24(35)17-22(16-23)34-32(37)30(36)27-14-15-28(40-18-20-4-10-25(38-2)11-5-20)31(29(27)33)41-19-21-6-12-26(39-3)13-7-21/h4-7,10-15,22-24H,8-9,16-19H2,1-3H3,(H,34,37)/t22?,23-,24+
• InChIKey: RCLFZMAHMFHGEF-CWAQXLGLSA-N
• XLogP: 5.44
• TPSA: 86.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.09
LogP ≤ 5	5.44
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 2-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-2-oxoacetamide?

The IUPAC name of 2-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-2-oxoacetamide (CID 90127440) is 2-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-2-oxoacetamide.

What is the SMILES notation for 2-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-2-oxoacetamide?

The canonical SMILES for 2-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-2-oxoacetamide is COc1ccc(COc2ccc(C(=O)C(=O)NC3C[C@H]4CC[C@@H](C3)N4C)c(Cl)c2OCc2ccc(OC)cc2)cc1.

What is the InChIKey of 2-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-2-oxoacetamide?

The InChIKey is RCLFZMAHMFHGEF-CWAQXLGLSA-N. The full InChI is InChI=1S/C32H35ClN2O6/c1-35-23-8-9-24(35)17-22(16-23)34-32(37)30(36)27-14-15-28(40-18-20-4-10-25(38-2)11-5-20)31(29(27)33)41-19-21-6-12-26(39-3)13-7-21/h4-7,10-15,22-24H,8-9,16-19H2,1-3H3,(H,34,37)/t22?,23-,24+.

What are the key properties of 2-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-2-oxoacetamide?

2-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-2-oxoacetamide has a molecular weight of 579.09 g/mol, XLogP of 5.44, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-2-oxoacetamide is sourced from PubChem (CID 90127440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).