(5Z,8Z,11Z,14Z,17Z)-N-[[(3R)-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]methyl]icosa-5,8,11,14,17-pentaenamide

C31H43N3O2 — CID 118539551

About (5Z,8Z,11Z,14Z,17Z)-N-[[(3R)-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]methyl]icosa-5,8,11,14,17-pentaenamide

(5Z,8Z,11Z,14Z,17Z)-N-[[(3R)-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]methyl]icosa-5,8,11,14,17-pentaenamide (PubChem CID 118539551) has the molecular formula C31H43N3O2 and a molecular weight of 489.70 g/mol. Its IUPAC name is (5Z,8Z,11Z,14Z,17Z)-N-[[(3R)-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]methyl]icosa-5,8,11,14,17-pentaenamide.

Molecular Properties

• Compound Name: (5Z,8Z,11Z,14Z,17Z)-N-[[(3R)-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]methyl]icosa-5,8,11,14,17-pentaenamide
• PubChem CID: 118539551
• Molecular Formula: C31H43N3O2
• Molecular Weight: 489.70 g/mol
• Exact Mass: 489.34
• IUPAC Name: (5Z,8Z,11Z,14Z,17Z)-N-[[(3R)-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]methyl]icosa-5,8,11,14,17-pentaenamide
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NC[C@H]1CCN(C(=O)c2cccnc2)C1
• InChI: InChI=1S/C31H43N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-30(35)33-25-28-22-24-34(27-28)31(36)29-20-19-23-32-26-29/h3-4,6-7,9-10,12-13,15-16,19-20,23,26,28H,2,5,8,11,14,17-18,21-22,24-25,27H2,1H3,(H,33,35)/b4-3-,7-6-,10-9-,13-12-,16-15-/t28-/m1/s1
• InChIKey: BTYTWZAWQCYWCJ-PFKJUNFWSA-N
• XLogP: 6.58
• TPSA: 62.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 16
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.70
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	1
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 (5Z,8Z,11Z,14Z,17Z)-N-[[(3R)-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]methyl]icosa-5,8,11,14,17-pentaenamide?

The IUPAC name of (5Z,8Z,11Z,14Z,17Z)-N-[[(3R)-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]methyl]icosa-5,8,11,14,17-pentaenamide (CID 118539551) is (5Z,8Z,11Z,14Z,17Z)-N-[[(3R)-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]methyl]icosa-5,8,11,14,17-pentaenamide.

What is the SMILES notation for (5Z,8Z,11Z,14Z,17Z)-N-[[(3R)-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]methyl]icosa-5,8,11,14,17-pentaenamide?

The canonical SMILES for (5Z,8Z,11Z,14Z,17Z)-N-[[(3R)-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]methyl]icosa-5,8,11,14,17-pentaenamide is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NC[C@H]1CCN(C(=O)c2cccnc2)C1.

What is the InChIKey of (5Z,8Z,11Z,14Z,17Z)-N-[[(3R)-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]methyl]icosa-5,8,11,14,17-pentaenamide?

The InChIKey is BTYTWZAWQCYWCJ-PFKJUNFWSA-N. The full InChI is InChI=1S/C31H43N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-30(35)33-25-28-22-24-34(27-28)31(36)29-20-19-23-32-26-29/h3-4,6-7,9-10,12-13,15-16,19-20,23,26,28H,2,5,8,11,14,17-18,21-22,24-25,27H2,1H3,(H,33,35)/b4-3-,7-6-,10-9-,13-12-,16-15-/t28-/m1/s1.

What are the key properties of (5Z,8Z,11Z,14Z,17Z)-N-[[(3R)-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]methyl]icosa-5,8,11,14,17-pentaenamide?

(5Z,8Z,11Z,14Z,17Z)-N-[[(3R)-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]methyl]icosa-5,8,11,14,17-pentaenamide has a molecular weight of 489.70 g/mol, XLogP of 6.58, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z,8Z,11Z,14Z,17Z)-N-[[(3R)-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]methyl]icosa-5,8,11,14,17-pentaenamide is sourced from PubChem (CID 118539551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).