1-[4-(2,5-dihydropyridine-3-carbonyl)piperazin-1-yl]icosa-5,8,11,14,17-pentaen-1-one

C30H43N3O2 — CID 123971654

About 1-[4-(2,5-dihydropyridine-3-carbonyl)piperazin-1-yl]icosa-5,8,11,14,17-pentaen-1-one

1-[4-(2,5-dihydropyridine-3-carbonyl)piperazin-1-yl]icosa-5,8,11,14,17-pentaen-1-one (PubChem CID 123971654) has the molecular formula C30H43N3O2 and a molecular weight of 477.69 g/mol. Its IUPAC name is 1-[4-(2,5-dihydropyridine-3-carbonyl)piperazin-1-yl]icosa-5,8,11,14,17-pentaen-1-one.

Molecular Properties

• Compound Name: 1-[4-(2,5-dihydropyridine-3-carbonyl)piperazin-1-yl]icosa-5,8,11,14,17-pentaen-1-one
• PubChem CID: 123971654
• Molecular Formula: C30H43N3O2
• Molecular Weight: 477.69 g/mol
• Exact Mass: 477.34
• IUPAC Name: 1-[4-(2,5-dihydropyridine-3-carbonyl)piperazin-1-yl]icosa-5,8,11,14,17-pentaen-1-one
• SMILES: CCC=CCC=CCC=CCC=CCC=CCCCC(=O)N1CCN(C(=O)C2=CCC=NC2)CC1
• InChI: InChI=1S/C30H43N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-29(34)32-23-25-33(26-24-32)30(35)28-20-19-22-31-27-28/h3-4,6-7,9-10,12-13,15-16,20,22H,2,5,8,11,14,17-19,21,23-27H2,1H3
• InChIKey: USBOGJQMVOVALD-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 52.98 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 14
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.69
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,5-dihydropyridine-3-carbonyl)piperazin-1-yl]icosa-5,8,11,14,17-pentaen-1-one?

The IUPAC name of 1-[4-(2,5-dihydropyridine-3-carbonyl)piperazin-1-yl]icosa-5,8,11,14,17-pentaen-1-one (CID 123971654) is 1-[4-(2,5-dihydropyridine-3-carbonyl)piperazin-1-yl]icosa-5,8,11,14,17-pentaen-1-one.

What is the SMILES notation for 1-[4-(2,5-dihydropyridine-3-carbonyl)piperazin-1-yl]icosa-5,8,11,14,17-pentaen-1-one?

The canonical SMILES for 1-[4-(2,5-dihydropyridine-3-carbonyl)piperazin-1-yl]icosa-5,8,11,14,17-pentaen-1-one is CCC=CCC=CCC=CCC=CCC=CCCCC(=O)N1CCN(C(=O)C2=CCC=NC2)CC1.

What is the InChIKey of 1-[4-(2,5-dihydropyridine-3-carbonyl)piperazin-1-yl]icosa-5,8,11,14,17-pentaen-1-one?

The InChIKey is USBOGJQMVOVALD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-29(34)32-23-25-33(26-24-32)30(35)28-20-19-22-31-27-28/h3-4,6-7,9-10,12-13,15-16,20,22H,2,5,8,11,14,17-19,21,23-27H2,1H3.

What are the key properties of 1-[4-(2,5-dihydropyridine-3-carbonyl)piperazin-1-yl]icosa-5,8,11,14,17-pentaen-1-one?

1-[4-(2,5-dihydropyridine-3-carbonyl)piperazin-1-yl]icosa-5,8,11,14,17-pentaen-1-one has a molecular weight of 477.69 g/mol, XLogP of 5.98, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(2,5-dihydropyridine-3-carbonyl)piperazin-1-yl]icosa-5,8,11,14,17-pentaen-1-one is sourced from PubChem (CID 123971654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).