[2-[1-[5-(cyclohexylcarbamoyl)-6-(3-methylbutoxy)-2-pyridinyl]piperidin-3-yl]acetyl] 2-[1-[5-(cyclohexylcarbamoyl)-6-(3-phenylpropoxy)-2-pyridinyl]piperidin-3-yl]acetate

C52H72N6O7 — CID 91073731

About [2-[1-[5-(cyclohexylcarbamoyl)-6-(3-methylbutoxy)-2-pyridinyl]piperidin-3-yl]acetyl] 2-[1-[5-(cyclohexylcarbamoyl)-6-(3-phenylpropoxy)-2-pyridinyl]piperidin-3-yl]acetate

[2-[1-[5-(cyclohexylcarbamoyl)-6-(3-methylbutoxy)-2-pyridinyl]piperidin-3-yl]acetyl] 2-[1-[5-(cyclohexylcarbamoyl)-6-(3-phenylpropoxy)-2-pyridinyl]piperidin-3-yl]acetate (PubChem CID 91073731) has the molecular formula C52H72N6O7 and a molecular weight of 893.18 g/mol. Its IUPAC name is [2-[1-[5-(cyclohexylcarbamoyl)-6-(3-methylbutoxy)-2-pyridinyl]piperidin-3-yl]acetyl] 2-[1-[5-(cyclohexylcarbamoyl)-6-(3-phenylpropoxy)-2-pyridinyl]piperidin-3-yl]acetate.

Molecular Properties

• Compound Name: [2-[1-[5-(cyclohexylcarbamoyl)-6-(3-methylbutoxy)-2-pyridinyl]piperidin-3-yl]acetyl] 2-[1-[5-(cyclohexylcarbamoyl)-6-(3-phenylpropoxy)-2-pyridinyl]piperidin-3-yl]acetate
• PubChem CID: 91073731
• Molecular Formula: C52H72N6O7
• Molecular Weight: 893.18 g/mol
• Exact Mass: 892.55
• IUPAC Name: [2-[1-[5-(cyclohexylcarbamoyl)-6-(3-methylbutoxy)-2-pyridinyl]piperidin-3-yl]acetyl] 2-[1-[5-(cyclohexylcarbamoyl)-6-(3-phenylpropoxy)-2-pyridinyl]piperidin-3-yl]acetate
• SMILES: CC(C)CCOc1nc(N2CCCC(CC(=O)OC(=O)CC3CCCN(c4ccc(C(=O)NC5CCCCC5)c(OCCCc5ccccc5)n4)C3)C2)ccc1C(=O)NC1CCCCC1
• InChI: InChI=1S/C52H72N6O7/c1-37(2)28-32-64-52-44(50(62)54-42-22-10-5-11-23-42)25-27-46(56-52)58-30-13-18-40(36-58)34-48(60)65-47(59)33-39-17-12-29-57(35-39)45-26-24-43(49(61)53-41-20-8-4-9-21-41)51(55-45)63-31-14-19-38-15-6-3-7-16-38/h3,6-7,15-16,24-27,37,39-42H,4-5,8-14,17-23,28-36H2,1-2H3,(H,53,61)(H,54,62)
• InChIKey: ZZVINCNPOIIFOR-UHFFFAOYSA-N
• XLogP: 9.02
• TPSA: 152.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	893.18
LogP ≤ 5	9.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[1-[5-(cyclohexylcarbamoyl)-6-(3-methylbutoxy)-2-pyridinyl]piperidin-3-yl]acetyl] 2-[1-[5-(cyclohexylcarbamoyl)-6-(3-phenylpropoxy)-2-pyridinyl]piperidin-3-yl]acetate?

The IUPAC name of [2-[1-[5-(cyclohexylcarbamoyl)-6-(3-methylbutoxy)-2-pyridinyl]piperidin-3-yl]acetyl] 2-[1-[5-(cyclohexylcarbamoyl)-6-(3-phenylpropoxy)-2-pyridinyl]piperidin-3-yl]acetate (CID 91073731) is [2-[1-[5-(cyclohexylcarbamoyl)-6-(3-methylbutoxy)-2-pyridinyl]piperidin-3-yl]acetyl] 2-[1-[5-(cyclohexylcarbamoyl)-6-(3-phenylpropoxy)-2-pyridinyl]piperidin-3-yl]acetate.

What is the SMILES notation for [2-[1-[5-(cyclohexylcarbamoyl)-6-(3-methylbutoxy)-2-pyridinyl]piperidin-3-yl]acetyl] 2-[1-[5-(cyclohexylcarbamoyl)-6-(3-phenylpropoxy)-2-pyridinyl]piperidin-3-yl]acetate?

The canonical SMILES for [2-[1-[5-(cyclohexylcarbamoyl)-6-(3-methylbutoxy)-2-pyridinyl]piperidin-3-yl]acetyl] 2-[1-[5-(cyclohexylcarbamoyl)-6-(3-phenylpropoxy)-2-pyridinyl]piperidin-3-yl]acetate is CC(C)CCOc1nc(N2CCCC(CC(=O)OC(=O)CC3CCCN(c4ccc(C(=O)NC5CCCCC5)c(OCCCc5ccccc5)n4)C3)C2)ccc1C(=O)NC1CCCCC1.

What is the InChIKey of [2-[1-[5-(cyclohexylcarbamoyl)-6-(3-methylbutoxy)-2-pyridinyl]piperidin-3-yl]acetyl] 2-[1-[5-(cyclohexylcarbamoyl)-6-(3-phenylpropoxy)-2-pyridinyl]piperidin-3-yl]acetate?

The InChIKey is ZZVINCNPOIIFOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H72N6O7/c1-37(2)28-32-64-52-44(50(62)54-42-22-10-5-11-23-42)25-27-46(56-52)58-30-13-18-40(36-58)34-48(60)65-47(59)33-39-17-12-29-57(35-39)45-26-24-43(49(61)53-41-20-8-4-9-21-41)51(55-45)63-31-14-19-38-15-6-3-7-16-38/h3,6-7,15-16,24-27,37,39-42H,4-5,8-14,17-23,28-36H2,1-2H3,(H,53,61)(H,54,62).

What are the key properties of [2-[1-[5-(cyclohexylcarbamoyl)-6-(3-methylbutoxy)-2-pyridinyl]piperidin-3-yl]acetyl] 2-[1-[5-(cyclohexylcarbamoyl)-6-(3-phenylpropoxy)-2-pyridinyl]piperidin-3-yl]acetate?

[2-[1-[5-(cyclohexylcarbamoyl)-6-(3-methylbutoxy)-2-pyridinyl]piperidin-3-yl]acetyl] 2-[1-[5-(cyclohexylcarbamoyl)-6-(3-phenylpropoxy)-2-pyridinyl]piperidin-3-yl]acetate has a molecular weight of 893.18 g/mol, XLogP of 9.02, 19 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[1-[5-(cyclohexylcarbamoyl)-6-(3-methylbutoxy)-2-pyridinyl]piperidin-3-yl]acetyl] 2-[1-[5-(cyclohexylcarbamoyl)-6-(3-phenylpropoxy)-2-pyridinyl]piperidin-3-yl]acetate is sourced from PubChem (CID 91073731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).