N-(3-acetamidopropyl)-3-[4-[3-[1-[3,9-dioxo-11-[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]undecyl]piperidin-4-yl]propyl]piperidin-1-yl]propanamide

C45H82N6O4 — CID 159876052

About N-(3-acetamidopropyl)-3-[4-[3-[1-[3,9-dioxo-11-[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]undecyl]piperidin-4-yl]propyl]piperidin-1-yl]propanamide

N-(3-acetamidopropyl)-3-[4-[3-[1-[3,9-dioxo-11-[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]undecyl]piperidin-4-yl]propyl]piperidin-1-yl]propanamide (PubChem CID 159876052) has the molecular formula C45H82N6O4 and a molecular weight of 771.19 g/mol. Its IUPAC name is N-(3-acetamidopropyl)-3-[4-[3-[1-[3,9-dioxo-11-[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]undecyl]piperidin-4-yl]propyl]piperidin-1-yl]propanamide.

Molecular Properties

• Compound Name: N-(3-acetamidopropyl)-3-[4-[3-[1-[3,9-dioxo-11-[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]undecyl]piperidin-4-yl]propyl]piperidin-1-yl]propanamide
• PubChem CID: 159876052
• Molecular Formula: C45H82N6O4
• Molecular Weight: 771.19 g/mol
• Exact Mass: 770.64
• IUPAC Name: N-(3-acetamidopropyl)-3-[4-[3-[1-[3,9-dioxo-11-[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]undecyl]piperidin-4-yl]propyl]piperidin-1-yl]propanamide
• SMILES: CC(=O)NCCCNC(=O)CCN1CCC(CCCC2CCN(CCC(=O)CCCCCC(=O)CCN3CCC(CCCC4CCNCC4)CC3)CC2)CC1
• InChI: InChI=1S/C45H82N6O4/c1-38(52)47-25-7-26-48-45(55)24-37-51-33-20-42(21-34-51)11-6-10-41-18-31-50(32-19-41)36-23-44(54)13-4-2-3-12-43(53)22-35-49-29-16-40(17-30-49)9-5-8-39-14-27-46-28-15-39/h39-42,46H,2-37H2,1H3,(H,47,52)(H,48,55)
• InChIKey: NSXOQLBOJBSMIJ-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 114.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 27
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.19
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3-acetamidopropyl)-3-[4-[3-[1-[3,9-dioxo-11-[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]undecyl]piperidin-4-yl]propyl]piperidin-1-yl]propanamide?

The IUPAC name of N-(3-acetamidopropyl)-3-[4-[3-[1-[3,9-dioxo-11-[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]undecyl]piperidin-4-yl]propyl]piperidin-1-yl]propanamide (CID 159876052) is N-(3-acetamidopropyl)-3-[4-[3-[1-[3,9-dioxo-11-[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]undecyl]piperidin-4-yl]propyl]piperidin-1-yl]propanamide.

What is the SMILES notation for N-(3-acetamidopropyl)-3-[4-[3-[1-[3,9-dioxo-11-[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]undecyl]piperidin-4-yl]propyl]piperidin-1-yl]propanamide?

The canonical SMILES for N-(3-acetamidopropyl)-3-[4-[3-[1-[3,9-dioxo-11-[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]undecyl]piperidin-4-yl]propyl]piperidin-1-yl]propanamide is CC(=O)NCCCNC(=O)CCN1CCC(CCCC2CCN(CCC(=O)CCCCCC(=O)CCN3CCC(CCCC4CCNCC4)CC3)CC2)CC1.

What is the InChIKey of N-(3-acetamidopropyl)-3-[4-[3-[1-[3,9-dioxo-11-[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]undecyl]piperidin-4-yl]propyl]piperidin-1-yl]propanamide?

The InChIKey is NSXOQLBOJBSMIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H82N6O4/c1-38(52)47-25-7-26-48-45(55)24-37-51-33-20-42(21-34-51)11-6-10-41-18-31-50(32-19-41)36-23-44(54)13-4-2-3-12-43(53)22-35-49-29-16-40(17-30-49)9-5-8-39-14-27-46-28-15-39/h39-42,46H,2-37H2,1H3,(H,47,52)(H,48,55).

What are the key properties of N-(3-acetamidopropyl)-3-[4-[3-[1-[3,9-dioxo-11-[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]undecyl]piperidin-4-yl]propyl]piperidin-1-yl]propanamide?

N-(3-acetamidopropyl)-3-[4-[3-[1-[3,9-dioxo-11-[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]undecyl]piperidin-4-yl]propyl]piperidin-1-yl]propanamide has a molecular weight of 771.19 g/mol, XLogP of 6.36, 27 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-acetamidopropyl)-3-[4-[3-[1-[3,9-dioxo-11-[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]undecyl]piperidin-4-yl]propyl]piperidin-1-yl]propanamide is sourced from PubChem (CID 159876052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).