4-[[(1R)-2-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]-1-(3-pyrrolidin-1-ylphenyl)ethoxy]methyl]benzonitrile

C33H38N4O3 — CID 98379540

About 4-[[(1R)-2-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]-1-(3-pyrrolidin-1-ylphenyl)ethoxy]methyl]benzonitrile

4-[[(1R)-2-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]-1-(3-pyrrolidin-1-ylphenyl)ethoxy]methyl]benzonitrile (PubChem CID 98379540) has the molecular formula C33H38N4O3 and a molecular weight of 538.69 g/mol. Its IUPAC name is 4-[[(1R)-2-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]-1-(3-pyrrolidin-1-ylphenyl)ethoxy]methyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[[(1R)-2-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]-1-(3-pyrrolidin-1-ylphenyl)ethoxy]methyl]benzonitrile
• PubChem CID: 98379540
• Molecular Formula: C33H38N4O3
• Molecular Weight: 538.69 g/mol
• Exact Mass: 538.29
• IUPAC Name: 4-[[(1R)-2-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]-1-(3-pyrrolidin-1-ylphenyl)ethoxy]methyl]benzonitrile
• SMILES: COc1ccc(CC(=O)N2CCN(C[C@H](OCc3ccc(C#N)cc3)c3cccc(N4CCCC4)c3)CC2)cc1
• InChI: InChI=1S/C33H38N4O3/c1-39-31-13-11-26(12-14-31)21-33(38)37-19-17-35(18-20-37)24-32(40-25-28-9-7-27(23-34)8-10-28)29-5-4-6-30(22-29)36-15-2-3-16-36/h4-14,22,32H,2-3,15-21,24-25H2,1H3/t32-/m0/s1
• InChIKey: MQQUFIJJCUYUKU-YTTGMZPUSA-N
• XLogP: 4.81
• TPSA: 69.04 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.69
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-2-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]-1-(3-pyrrolidin-1-ylphenyl)ethoxy]methyl]benzonitrile?

The IUPAC name of 4-[[(1R)-2-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]-1-(3-pyrrolidin-1-ylphenyl)ethoxy]methyl]benzonitrile (CID 98379540) is 4-[[(1R)-2-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]-1-(3-pyrrolidin-1-ylphenyl)ethoxy]methyl]benzonitrile.

What is the SMILES notation for 4-[[(1R)-2-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]-1-(3-pyrrolidin-1-ylphenyl)ethoxy]methyl]benzonitrile?

The canonical SMILES for 4-[[(1R)-2-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]-1-(3-pyrrolidin-1-ylphenyl)ethoxy]methyl]benzonitrile is COc1ccc(CC(=O)N2CCN(C[C@H](OCc3ccc(C#N)cc3)c3cccc(N4CCCC4)c3)CC2)cc1.

What is the InChIKey of 4-[[(1R)-2-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]-1-(3-pyrrolidin-1-ylphenyl)ethoxy]methyl]benzonitrile?

The InChIKey is MQQUFIJJCUYUKU-YTTGMZPUSA-N. The full InChI is InChI=1S/C33H38N4O3/c1-39-31-13-11-26(12-14-31)21-33(38)37-19-17-35(18-20-37)24-32(40-25-28-9-7-27(23-34)8-10-28)29-5-4-6-30(22-29)36-15-2-3-16-36/h4-14,22,32H,2-3,15-21,24-25H2,1H3/t32-/m0/s1.

What are the key properties of 4-[[(1R)-2-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]-1-(3-pyrrolidin-1-ylphenyl)ethoxy]methyl]benzonitrile?

4-[[(1R)-2-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]-1-(3-pyrrolidin-1-ylphenyl)ethoxy]methyl]benzonitrile has a molecular weight of 538.69 g/mol, XLogP of 4.81, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1R)-2-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]-1-(3-pyrrolidin-1-ylphenyl)ethoxy]methyl]benzonitrile is sourced from PubChem (CID 98379540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).