4-[[4-[2-[5-[1-(4-isocyanophenyl)piperidin-4-yl]oxy-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile

C32H33N5O2 — CID 58456838

About 4-[[4-[2-[5-[1-(4-isocyanophenyl)piperidin-4-yl]oxy-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile

4-[[4-[2-[5-[1-(4-isocyanophenyl)piperidin-4-yl]oxy-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile (PubChem CID 58456838) has the molecular formula C32H33N5O2 and a molecular weight of 519.65 g/mol. Its IUPAC name is 4-[[4-[2-[5-[1-(4-isocyanophenyl)piperidin-4-yl]oxy-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[[4-[2-[5-[1-(4-isocyanophenyl)piperidin-4-yl]oxy-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile
• PubChem CID: 58456838
• Molecular Formula: C32H33N5O2
• Molecular Weight: 519.65 g/mol
• Exact Mass: 519.26
• IUPAC Name: 4-[[4-[2-[5-[1-(4-isocyanophenyl)piperidin-4-yl]oxy-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile
• SMILES: [C-]#[N+]c1ccc(N2CCC(Oc3ccc(C(=O)CC4CCN(Cc5ccc(C#N)cc5)CC4)nc3)CC2)cc1
• InChI: InChI=1S/C32H33N5O2/c1-34-27-6-8-28(9-7-27)37-18-14-29(15-19-37)39-30-10-11-31(35-22-30)32(38)20-24-12-16-36(17-13-24)23-26-4-2-25(21-33)3-5-26/h2-11,22,24,29H,12-20,23H2
• InChIKey: PAHQBJCYBGYSPJ-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 73.82 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.65
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-[5-[1-(4-isocyanophenyl)piperidin-4-yl]oxy-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile?

The IUPAC name of 4-[[4-[2-[5-[1-(4-isocyanophenyl)piperidin-4-yl]oxy-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile (CID 58456838) is 4-[[4-[2-[5-[1-(4-isocyanophenyl)piperidin-4-yl]oxy-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile.

What is the SMILES notation for 4-[[4-[2-[5-[1-(4-isocyanophenyl)piperidin-4-yl]oxy-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile?

The canonical SMILES for 4-[[4-[2-[5-[1-(4-isocyanophenyl)piperidin-4-yl]oxy-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile is [C-]#[N+]c1ccc(N2CCC(Oc3ccc(C(=O)CC4CCN(Cc5ccc(C#N)cc5)CC4)nc3)CC2)cc1.

What is the InChIKey of 4-[[4-[2-[5-[1-(4-isocyanophenyl)piperidin-4-yl]oxy-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile?

The InChIKey is PAHQBJCYBGYSPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N5O2/c1-34-27-6-8-28(9-7-27)37-18-14-29(15-19-37)39-30-10-11-31(35-22-30)32(38)20-24-12-16-36(17-13-24)23-26-4-2-25(21-33)3-5-26/h2-11,22,24,29H,12-20,23H2.

What are the key properties of 4-[[4-[2-[5-[1-(4-isocyanophenyl)piperidin-4-yl]oxy-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile?

4-[[4-[2-[5-[1-(4-isocyanophenyl)piperidin-4-yl]oxy-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile has a molecular weight of 519.65 g/mol, XLogP of 6.04, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[2-[5-[1-(4-isocyanophenyl)piperidin-4-yl]oxy-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 58456838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).