1-(3-cyanophenyl)-3-[[(2R,4S,5S)-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea

C28H36N6O2 — CID 40780213

About 1-(3-cyanophenyl)-3-[[(2R,4S,5S)-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea

1-(3-cyanophenyl)-3-[[(2R,4S,5S)-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea (PubChem CID 40780213) has the molecular formula C28H36N6O2 and a molecular weight of 488.64 g/mol. Its IUPAC name is 1-(3-cyanophenyl)-3-[[(2R,4S,5S)-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea.

Molecular Properties

• Compound Name: 1-(3-cyanophenyl)-3-[[(2R,4S,5S)-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
• PubChem CID: 40780213
• Molecular Formula: C28H36N6O2
• Molecular Weight: 488.64 g/mol
• Exact Mass: 488.29
• IUPAC Name: 1-(3-cyanophenyl)-3-[[(2R,4S,5S)-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
• SMILES: COc1ccccc1N1CCN(C[C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)Nc2cccc(C#N)c2)CC1
• InChI: InChI=1S/C28H36N6O2/c1-36-27-8-3-2-7-26(27)33-13-11-32(12-14-33)19-23-20-34-10-9-22(23)16-25(34)18-30-28(35)31-24-6-4-5-21(15-24)17-29/h2-8,15,22-23,25H,9-14,16,18-20H2,1H3,(H2,30,31,35)/t22-,23-,25+/m0/s1
• InChIKey: NOKIMICBUCLHGW-SONWIMMPSA-N
• XLogP: 3.22
• TPSA: 83.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.64
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyanophenyl)-3-[[(2R,4S,5S)-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea?

The IUPAC name of 1-(3-cyanophenyl)-3-[[(2R,4S,5S)-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea (CID 40780213) is 1-(3-cyanophenyl)-3-[[(2R,4S,5S)-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea.

What is the SMILES notation for 1-(3-cyanophenyl)-3-[[(2R,4S,5S)-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea?

The canonical SMILES for 1-(3-cyanophenyl)-3-[[(2R,4S,5S)-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea is COc1ccccc1N1CCN(C[C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)Nc2cccc(C#N)c2)CC1.

What is the InChIKey of 1-(3-cyanophenyl)-3-[[(2R,4S,5S)-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea?

The InChIKey is NOKIMICBUCLHGW-SONWIMMPSA-N. The full InChI is InChI=1S/C28H36N6O2/c1-36-27-8-3-2-7-26(27)33-13-11-32(12-14-33)19-23-20-34-10-9-22(23)16-25(34)18-30-28(35)31-24-6-4-5-21(15-24)17-29/h2-8,15,22-23,25H,9-14,16,18-20H2,1H3,(H2,30,31,35)/t22-,23-,25+/m0/s1.

What are the key properties of 1-(3-cyanophenyl)-3-[[(2R,4S,5S)-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea?

1-(3-cyanophenyl)-3-[[(2R,4S,5S)-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea has a molecular weight of 488.64 g/mol, XLogP of 3.22, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-cyanophenyl)-3-[[(2R,4S,5S)-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea is sourced from PubChem (CID 40780213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).