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

C34H36N4O4 — CID 58073232

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

4-[[4-[2-[6-[4-(4-acetylphenoxy)piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile (PubChem CID 58073232) has the molecular formula C34H36N4O4 and a molecular weight of 564.69 g/mol. Its IUPAC name is 4-[[4-[2-[6-[4-(4-acetylphenoxy)piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[[4-[2-[6-[4-(4-acetylphenoxy)piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile
• PubChem CID: 58073232
• Molecular Formula: C34H36N4O4
• Molecular Weight: 564.69 g/mol
• Exact Mass: 564.27
• IUPAC Name: 4-[[4-[2-[6-[4-(4-acetylphenoxy)piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile
• SMILES: CC(=O)c1ccc(OC2CCN(C(=O)c3ccc(C(=O)CC4CCN(Cc5ccc(C#N)cc5)CC4)cn3)CC2)cc1
• InChI: InChI=1S/C34H36N4O4/c1-24(39)28-6-9-30(10-7-28)42-31-14-18-38(19-15-31)34(41)32-11-8-29(22-36-32)33(40)20-25-12-16-37(17-13-25)23-27-4-2-26(21-35)3-5-27/h2-11,22,25,31H,12-20,23H2,1H3
• InChIKey: NSYCQMGPAQITQX-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 103.60 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.69
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[[4-[2-[6-[4-(4-acetylphenoxy)piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile (CID 58073232) is 4-[[4-[2-[6-[4-(4-acetylphenoxy)piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile.

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

The canonical SMILES for 4-[[4-[2-[6-[4-(4-acetylphenoxy)piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile is CC(=O)c1ccc(OC2CCN(C(=O)c3ccc(C(=O)CC4CCN(Cc5ccc(C#N)cc5)CC4)cn3)CC2)cc1.

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

The InChIKey is NSYCQMGPAQITQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N4O4/c1-24(39)28-6-9-30(10-7-28)42-31-14-18-38(19-15-31)34(41)32-11-8-29(22-36-32)33(40)20-25-12-16-37(17-13-25)23-27-4-2-26(21-35)3-5-27/h2-11,22,25,31H,12-20,23H2,1H3.

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

4-[[4-[2-[6-[4-(4-acetylphenoxy)piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile has a molecular weight of 564.69 g/mol, XLogP of 5.32, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[2-[6-[4-(4-acetylphenoxy)piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 58073232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).