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

C29H37N6O2S+ — CID 11939819

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

[4-(2-methoxyphenyl)piperazin-1-yl]-[(3R,4R,6R)-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]methanone (PubChem CID 11939819) has the molecular formula C29H37N6O2S+ and a molecular weight of 533.72 g/mol. Its IUPAC name is [4-(2-methoxyphenyl)piperazin-1-yl]-[(3R,4R,6R)-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]methanone.

Molecular Properties

• Compound Name: [4-(2-methoxyphenyl)piperazin-1-yl]-[(3R,4R,6R)-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]methanone
• PubChem CID: 11939819
• Molecular Formula: C29H37N6O2S+
• Molecular Weight: 533.72 g/mol
• Exact Mass: 533.27
• IUPAC Name: [4-(2-methoxyphenyl)piperazin-1-yl]-[(3R,4R,6R)-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]methanone
• SMILES: COc1ccccc1N1CCN(C(=O)[C@H]2C[NH+]3CC[C@@H]2C[C@@H]3Cn2cc(CSc3ccccc3)nn2)CC1
• InChI: InChI=1S/C29H36N6O2S/c1-37-28-10-6-5-9-27(28)32-13-15-33(16-14-32)29(36)26-20-34-12-11-22(26)17-24(34)19-35-18-23(30-31-35)21-38-25-7-3-2-4-8-25/h2-10,18,22,24,26H,11-17,19-21H2,1H3/p+1/t22-,24-,26+/m1/s1
• InChIKey: YQXRSXHDCGSKAA-NOOIUNMQSA-O
• XLogP: 2.22
• TPSA: 67.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.72
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [4-(2-methoxyphenyl)piperazin-1-yl]-[(3R,4R,6R)-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]methanone (CID 11939819) is [4-(2-methoxyphenyl)piperazin-1-yl]-[(3R,4R,6R)-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]methanone.

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

The canonical SMILES for [4-(2-methoxyphenyl)piperazin-1-yl]-[(3R,4R,6R)-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]methanone is COc1ccccc1N1CCN(C(=O)[C@H]2C[NH+]3CC[C@@H]2C[C@@H]3Cn2cc(CSc3ccccc3)nn2)CC1.

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

The InChIKey is YQXRSXHDCGSKAA-NOOIUNMQSA-O. The full InChI is InChI=1S/C29H36N6O2S/c1-37-28-10-6-5-9-27(28)32-13-15-33(16-14-32)29(36)26-20-34-12-11-22(26)17-24(34)19-35-18-23(30-31-35)21-38-25-7-3-2-4-8-25/h2-10,18,22,24,26H,11-17,19-21H2,1H3/p+1/t22-,24-,26+/m1/s1.

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

[4-(2-methoxyphenyl)piperazin-1-yl]-[(3R,4R,6R)-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]methanone has a molecular weight of 533.72 g/mol, XLogP of 2.22, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(2-methoxyphenyl)piperazin-1-yl]-[(3R,4R,6R)-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]methanone is sourced from PubChem (CID 11939819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).