[(3R,4R,6R)-6-[[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octan-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone

C31H41N7O2 — CID 11939826

About [(3R,4R,6R)-6-[[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octan-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone

[(3R,4R,6R)-6-[[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octan-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone (PubChem CID 11939826) has the molecular formula C31H41N7O2 and a molecular weight of 543.72 g/mol. Its IUPAC name is [(3R,4R,6R)-6-[[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octan-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [(3R,4R,6R)-6-[[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octan-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
• PubChem CID: 11939826
• Molecular Formula: C31H41N7O2
• Molecular Weight: 543.72 g/mol
• Exact Mass: 543.33
• IUPAC Name: [(3R,4R,6R)-6-[[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octan-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
• SMILES: COc1ccccc1N1CCN(C(=O)[C@H]2CN3CC[C@@H]2C[C@@H]3Cn2cc(CN(C)Cc3ccccc3)nn2)CC1
• InChI: InChI=1S/C31H41N7O2/c1-34(19-24-8-4-3-5-9-24)20-26-21-38(33-32-26)22-27-18-25-12-13-37(27)23-28(25)31(39)36-16-14-35(15-17-36)29-10-6-7-11-30(29)40-2/h3-11,21,25,27-28H,12-20,22-23H2,1-2H3/t25-,27-,28+/m1/s1
• InChIKey: HNWHIKFOCPGCJE-KZQOYIJHSA-N
• XLogP: 2.98
• TPSA: 69.97 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.72
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,6R)-6-[[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octan-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?

The IUPAC name of [(3R,4R,6R)-6-[[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octan-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone (CID 11939826) is [(3R,4R,6R)-6-[[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octan-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone.

What is the SMILES notation for [(3R,4R,6R)-6-[[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octan-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?

The canonical SMILES for [(3R,4R,6R)-6-[[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octan-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone is COc1ccccc1N1CCN(C(=O)[C@H]2CN3CC[C@@H]2C[C@@H]3Cn2cc(CN(C)Cc3ccccc3)nn2)CC1.

What is the InChIKey of [(3R,4R,6R)-6-[[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octan-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?

The InChIKey is HNWHIKFOCPGCJE-KZQOYIJHSA-N. The full InChI is InChI=1S/C31H41N7O2/c1-34(19-24-8-4-3-5-9-24)20-26-21-38(33-32-26)22-27-18-25-12-13-37(27)23-28(25)31(39)36-16-14-35(15-17-36)29-10-6-7-11-30(29)40-2/h3-11,21,25,27-28H,12-20,22-23H2,1-2H3/t25-,27-,28+/m1/s1.

What are the key properties of [(3R,4R,6R)-6-[[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octan-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?

[(3R,4R,6R)-6-[[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octan-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone has a molecular weight of 543.72 g/mol, XLogP of 2.98, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4R,6R)-6-[[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octan-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 11939826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).