4-[[4-[2-[5-[4-(3-isocyanophenoxy)piperidine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile

C33H33N5O3 — CID 58073252

About 4-[[4-[2-[5-[4-(3-isocyanophenoxy)piperidine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile

4-[[4-[2-[5-[4-(3-isocyanophenoxy)piperidine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile (PubChem CID 58073252) has the molecular formula C33H33N5O3 and a molecular weight of 547.66 g/mol. Its IUPAC name is 4-[[4-[2-[5-[4-(3-isocyanophenoxy)piperidine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[[4-[2-[5-[4-(3-isocyanophenoxy)piperidine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile
• PubChem CID: 58073252
• Molecular Formula: C33H33N5O3
• Molecular Weight: 547.66 g/mol
• Exact Mass: 547.26
• IUPAC Name: 4-[[4-[2-[5-[4-(3-isocyanophenoxy)piperidine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile
• SMILES: [C-]#[N+]c1cccc(OC2CCN(C(=O)c3ccc(C(=O)CC4CCN(Cc5ccc(C#N)cc5)CC4)nc3)CC2)c1
• InChI: InChI=1S/C33H33N5O3/c1-35-28-3-2-4-30(20-28)41-29-13-17-38(18-14-29)33(40)27-9-10-31(36-22-27)32(39)19-24-11-15-37(16-12-24)23-26-7-5-25(21-34)6-8-26/h2-10,20,22,24,29H,11-19,23H2
• InChIKey: BILDTPLLNWUSNZ-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 90.89 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.66
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-[5-[4-(3-isocyanophenoxy)piperidine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile?

The IUPAC name of 4-[[4-[2-[5-[4-(3-isocyanophenoxy)piperidine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile (CID 58073252) is 4-[[4-[2-[5-[4-(3-isocyanophenoxy)piperidine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile.

What is the SMILES notation for 4-[[4-[2-[5-[4-(3-isocyanophenoxy)piperidine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile?

The canonical SMILES for 4-[[4-[2-[5-[4-(3-isocyanophenoxy)piperidine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile is [C-]#[N+]c1cccc(OC2CCN(C(=O)c3ccc(C(=O)CC4CCN(Cc5ccc(C#N)cc5)CC4)nc3)CC2)c1.

What is the InChIKey of 4-[[4-[2-[5-[4-(3-isocyanophenoxy)piperidine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile?

The InChIKey is BILDTPLLNWUSNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N5O3/c1-35-28-3-2-4-30(20-28)41-29-13-17-38(18-14-29)33(40)27-9-10-31(36-22-27)32(39)19-24-11-15-37(16-12-24)23-26-7-5-25(21-34)6-8-26/h2-10,20,22,24,29H,11-19,23H2.

What are the key properties of 4-[[4-[2-[5-[4-(3-isocyanophenoxy)piperidine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile?

4-[[4-[2-[5-[4-(3-isocyanophenoxy)piperidine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile has a molecular weight of 547.66 g/mol, XLogP of 5.67, 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-[4-(3-isocyanophenoxy)piperidine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 58073252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).