N-[(3,4-dimethoxyphenyl)methyl]-4-[4-[2-[(3S)-3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl]ethynyl]phenoxy]benzamide

C31H32N2O5 — CID 57403420

About N-[(3,4-dimethoxyphenyl)methyl]-4-[4-[2-[(3S)-3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl]ethynyl]phenoxy]benzamide

N-[(3,4-dimethoxyphenyl)methyl]-4-[4-[2-[(3S)-3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl]ethynyl]phenoxy]benzamide (PubChem CID 57403420) has the molecular formula C31H32N2O5 and a molecular weight of 512.61 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-4-[4-[2-[(3S)-3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl]ethynyl]phenoxy]benzamide.

Molecular Properties

• Compound Name: N-[(3,4-dimethoxyphenyl)methyl]-4-[4-[2-[(3S)-3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl]ethynyl]phenoxy]benzamide
• PubChem CID: 57403420
• Molecular Formula: C31H32N2O5
• Molecular Weight: 512.61 g/mol
• Exact Mass: 512.23
• IUPAC Name: N-[(3,4-dimethoxyphenyl)methyl]-4-[4-[2-[(3S)-3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl]ethynyl]phenoxy]benzamide
• SMILES: COc1ccc(CNC(=O)c2ccc(Oc3ccc(C#C[C@]4(O)CN5CCC4CC5)cc3)cc2)cc1OC
• InChI: InChI=1S/C31H32N2O5/c1-36-28-12-5-23(19-29(28)37-2)20-32-30(34)24-6-10-27(11-7-24)38-26-8-3-22(4-9-26)13-16-31(35)21-33-17-14-25(31)15-18-33/h3-12,19,25,35H,14-15,17-18,20-21H2,1-2H3,(H,32,34)/t31-/m0/s1
• InChIKey: BDWCIDSXORGMEX-HKBQPEDESA-N
• XLogP: 4.23
• TPSA: 80.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.61
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-4-[4-[2-[(3S)-3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl]ethynyl]phenoxy]benzamide?

The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-4-[4-[2-[(3S)-3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl]ethynyl]phenoxy]benzamide (CID 57403420) is N-[(3,4-dimethoxyphenyl)methyl]-4-[4-[2-[(3S)-3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl]ethynyl]phenoxy]benzamide.

What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-4-[4-[2-[(3S)-3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl]ethynyl]phenoxy]benzamide?

The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-4-[4-[2-[(3S)-3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl]ethynyl]phenoxy]benzamide is COc1ccc(CNC(=O)c2ccc(Oc3ccc(C#C[C@]4(O)CN5CCC4CC5)cc3)cc2)cc1OC.

What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-4-[4-[2-[(3S)-3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl]ethynyl]phenoxy]benzamide?

The InChIKey is BDWCIDSXORGMEX-HKBQPEDESA-N. The full InChI is InChI=1S/C31H32N2O5/c1-36-28-12-5-23(19-29(28)37-2)20-32-30(34)24-6-10-27(11-7-24)38-26-8-3-22(4-9-26)13-16-31(35)21-33-17-14-25(31)15-18-33/h3-12,19,25,35H,14-15,17-18,20-21H2,1-2H3,(H,32,34)/t31-/m0/s1.

What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-4-[4-[2-[(3S)-3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl]ethynyl]phenoxy]benzamide?

N-[(3,4-dimethoxyphenyl)methyl]-4-[4-[2-[(3S)-3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl]ethynyl]phenoxy]benzamide has a molecular weight of 512.61 g/mol, XLogP of 4.23, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3,4-dimethoxyphenyl)methyl]-4-[4-[2-[(3S)-3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl]ethynyl]phenoxy]benzamide is sourced from PubChem (CID 57403420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).