4-[[4-[2-[6-[4-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile

C38H44N6O3 — CID 159049896

About 4-[[4-[2-[6-[4-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile

4-[[4-[2-[6-[4-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile (PubChem CID 159049896) has the molecular formula C38H44N6O3 and a molecular weight of 632.81 g/mol. Its IUPAC name is 4-[[4-[2-[6-[4-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[[4-[2-[6-[4-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile
• PubChem CID: 159049896
• Molecular Formula: C38H44N6O3
• Molecular Weight: 632.81 g/mol
• Exact Mass: 632.35
• IUPAC Name: 4-[[4-[2-[6-[4-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile
• SMILES: CN1CCN(c2ccc(C(=O)C3CCN(C(=O)c4ccc(C(=O)CC5CCN(Cc6ccc(C#N)cc6)CC5)cn4)CC3)cc2)CC1
• InChI: InChI=1S/C38H44N6O3/c1-41-20-22-43(23-21-41)34-9-6-31(7-10-34)37(46)32-14-18-44(19-15-32)38(47)35-11-8-33(26-40-35)36(45)24-28-12-16-42(17-13-28)27-30-4-2-29(25-39)3-5-30/h2-11,26,28,32H,12-24,27H2,1H3
• InChIKey: JXDCJUDBKRJPHE-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 100.85 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.81
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-[6-[4-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile?

The IUPAC name of 4-[[4-[2-[6-[4-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile (CID 159049896) is 4-[[4-[2-[6-[4-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile.

What is the SMILES notation for 4-[[4-[2-[6-[4-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile?

The canonical SMILES for 4-[[4-[2-[6-[4-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile is CN1CCN(c2ccc(C(=O)C3CCN(C(=O)c4ccc(C(=O)CC5CCN(Cc6ccc(C#N)cc6)CC5)cn4)CC3)cc2)CC1.

What is the InChIKey of 4-[[4-[2-[6-[4-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile?

The InChIKey is JXDCJUDBKRJPHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44N6O3/c1-41-20-22-43(23-21-41)34-9-6-31(7-10-34)37(46)32-14-18-44(19-15-32)38(47)35-11-8-33(26-40-35)36(45)24-28-12-16-42(17-13-28)27-30-4-2-29(25-39)3-5-30/h2-11,26,28,32H,12-24,27H2,1H3.

What are the key properties of 4-[[4-[2-[6-[4-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile?

4-[[4-[2-[6-[4-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile has a molecular weight of 632.81 g/mol, XLogP of 4.93, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[2-[6-[4-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 159049896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).