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

C30H41N3O2 — CID 90014585

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

(5Z,8Z,11Z,14Z,17Z)-1-[4-(pyridine-3-carbonyl)piperazin-1-yl]icosa-5,8,11,14,17-pentaen-2-one (PubChem CID 90014585) has the molecular formula C30H41N3O2 and a molecular weight of 475.68 g/mol. Its IUPAC name is (5Z,8Z,11Z,14Z,17Z)-1-[4-(pyridine-3-carbonyl)piperazin-1-yl]icosa-5,8,11,14,17-pentaen-2-one.

Molecular Properties

• Compound Name: (5Z,8Z,11Z,14Z,17Z)-1-[4-(pyridine-3-carbonyl)piperazin-1-yl]icosa-5,8,11,14,17-pentaen-2-one
• PubChem CID: 90014585
• Molecular Formula: C30H41N3O2
• Molecular Weight: 475.68 g/mol
• Exact Mass: 475.32
• IUPAC Name: (5Z,8Z,11Z,14Z,17Z)-1-[4-(pyridine-3-carbonyl)piperazin-1-yl]icosa-5,8,11,14,17-pentaen-2-one
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)CN1CCN(C(=O)c2cccnc2)CC1
• InChI: InChI=1S/C30H41N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-29(34)27-32-22-24-33(25-23-32)30(35)28-19-18-21-31-26-28/h3-4,6-7,9-10,12-13,15-16,18-19,21,26H,2,5,8,11,14,17,20,22-25,27H2,1H3/b4-3-,7-6-,10-9-,13-12-,16-15-
• InChIKey: LAPGVBHOCQNSNL-JLNKQSITSA-N
• XLogP: 5.94
• TPSA: 53.51 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.68
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (5Z,8Z,11Z,14Z,17Z)-1-[4-(pyridine-3-carbonyl)piperazin-1-yl]icosa-5,8,11,14,17-pentaen-2-one (CID 90014585) is (5Z,8Z,11Z,14Z,17Z)-1-[4-(pyridine-3-carbonyl)piperazin-1-yl]icosa-5,8,11,14,17-pentaen-2-one.

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

The canonical SMILES for (5Z,8Z,11Z,14Z,17Z)-1-[4-(pyridine-3-carbonyl)piperazin-1-yl]icosa-5,8,11,14,17-pentaen-2-one is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)CN1CCN(C(=O)c2cccnc2)CC1.

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

The InChIKey is LAPGVBHOCQNSNL-JLNKQSITSA-N. The full InChI is InChI=1S/C30H41N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-29(34)27-32-22-24-33(25-23-32)30(35)28-19-18-21-31-26-28/h3-4,6-7,9-10,12-13,15-16,18-19,21,26H,2,5,8,11,14,17,20,22-25,27H2,1H3/b4-3-,7-6-,10-9-,13-12-,16-15-.

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

(5Z,8Z,11Z,14Z,17Z)-1-[4-(pyridine-3-carbonyl)piperazin-1-yl]icosa-5,8,11,14,17-pentaen-2-one has a molecular weight of 475.68 g/mol, XLogP of 5.94, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z,8Z,11Z,14Z,17Z)-1-[4-(pyridine-3-carbonyl)piperazin-1-yl]icosa-5,8,11,14,17-pentaen-2-one is sourced from PubChem (CID 90014585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).