4-[[4-[2-oxo-2-[5-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-2-pyridinyl]ethyl]piperidin-1-yl]methyl]benzonitrile

C31H34N6O2 — CID 58073366

About 4-[[4-[2-oxo-2-[5-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-2-pyridinyl]ethyl]piperidin-1-yl]methyl]benzonitrile

4-[[4-[2-oxo-2-[5-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-2-pyridinyl]ethyl]piperidin-1-yl]methyl]benzonitrile (PubChem CID 58073366) has the molecular formula C31H34N6O2 and a molecular weight of 522.65 g/mol. Its IUPAC name is 4-[[4-[2-oxo-2-[5-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-2-pyridinyl]ethyl]piperidin-1-yl]methyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[[4-[2-oxo-2-[5-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-2-pyridinyl]ethyl]piperidin-1-yl]methyl]benzonitrile
• PubChem CID: 58073366
• Molecular Formula: C31H34N6O2
• Molecular Weight: 522.65 g/mol
• Exact Mass: 522.27
• IUPAC Name: 4-[[4-[2-oxo-2-[5-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-2-pyridinyl]ethyl]piperidin-1-yl]methyl]benzonitrile
• SMILES: N#Cc1ccc(CN2CCC(CC(=O)c3ccc(C(=O)N4CCN(Cc5ccncc5)CC4)cn3)CC2)cc1
• InChI: InChI=1S/C31H34N6O2/c32-20-25-1-3-26(4-2-25)22-35-13-9-24(10-14-35)19-30(38)29-6-5-28(21-34-29)31(39)37-17-15-36(16-18-37)23-27-7-11-33-12-8-27/h1-8,11-12,21,24H,9-10,13-19,22-23H2
• InChIKey: WCYISPUUWSFHAD-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 93.43 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.65
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-oxo-2-[5-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-2-pyridinyl]ethyl]piperidin-1-yl]methyl]benzonitrile?

The IUPAC name of 4-[[4-[2-oxo-2-[5-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-2-pyridinyl]ethyl]piperidin-1-yl]methyl]benzonitrile (CID 58073366) is 4-[[4-[2-oxo-2-[5-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-2-pyridinyl]ethyl]piperidin-1-yl]methyl]benzonitrile.

What is the SMILES notation for 4-[[4-[2-oxo-2-[5-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-2-pyridinyl]ethyl]piperidin-1-yl]methyl]benzonitrile?

The canonical SMILES for 4-[[4-[2-oxo-2-[5-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-2-pyridinyl]ethyl]piperidin-1-yl]methyl]benzonitrile is N#Cc1ccc(CN2CCC(CC(=O)c3ccc(C(=O)N4CCN(Cc5ccncc5)CC4)cn3)CC2)cc1.

What is the InChIKey of 4-[[4-[2-oxo-2-[5-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-2-pyridinyl]ethyl]piperidin-1-yl]methyl]benzonitrile?

The InChIKey is WCYISPUUWSFHAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N6O2/c32-20-25-1-3-26(4-2-25)22-35-13-9-24(10-14-35)19-30(38)29-6-5-28(21-34-29)31(39)37-17-15-36(16-18-37)23-27-7-11-33-12-8-27/h1-8,11-12,21,24H,9-10,13-19,22-23H2.

What are the key properties of 4-[[4-[2-oxo-2-[5-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-2-pyridinyl]ethyl]piperidin-1-yl]methyl]benzonitrile?

4-[[4-[2-oxo-2-[5-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-2-pyridinyl]ethyl]piperidin-1-yl]methyl]benzonitrile has a molecular weight of 522.65 g/mol, XLogP of 3.79, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[2-oxo-2-[5-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-2-pyridinyl]ethyl]piperidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 58073366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).