N-[(8Z,11Z,14Z,17Z,20Z)-4-oxotricosa-8,11,14,17,20-pentaenyl]-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxamide

C34H47N3O3 — CID 162176760

About N-[(8Z,11Z,14Z,17Z,20Z)-4-oxotricosa-8,11,14,17,20-pentaenyl]-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxamide

N-[(8Z,11Z,14Z,17Z,20Z)-4-oxotricosa-8,11,14,17,20-pentaenyl]-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxamide (PubChem CID 162176760) has the molecular formula C34H47N3O3 and a molecular weight of 545.77 g/mol. Its IUPAC name is N-[(8Z,11Z,14Z,17Z,20Z)-4-oxotricosa-8,11,14,17,20-pentaenyl]-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(8Z,11Z,14Z,17Z,20Z)-4-oxotricosa-8,11,14,17,20-pentaenyl]-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxamide
• PubChem CID: 162176760
• Molecular Formula: C34H47N3O3
• Molecular Weight: 545.77 g/mol
• Exact Mass: 545.36
• IUPAC Name: N-[(8Z,11Z,14Z,17Z,20Z)-4-oxotricosa-8,11,14,17,20-pentaenyl]-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxamide
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)CCCNC(=O)C1CCCN1C(=O)c1cccnc1
• InChI: InChI=1S/C34H47N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-31(38)24-20-27-36-33(39)32-25-21-28-37(32)34(40)30-22-19-26-35-29-30/h3-4,6-7,9-10,12-13,15-16,19,22,26,29,32H,2,5,8,11,14,17-18,20-21,23-25,27-28H2,1H3,(H,36,39)/b4-3-,7-6-,10-9-,13-12-,16-15-
• InChIKey: SKRMLGZBGGUTMU-JLNKQSITSA-N
• XLogP: 7.07
• TPSA: 79.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 19
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.77
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 N-[(8Z,11Z,14Z,17Z,20Z)-4-oxotricosa-8,11,14,17,20-pentaenyl]-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxamide?

The IUPAC name of N-[(8Z,11Z,14Z,17Z,20Z)-4-oxotricosa-8,11,14,17,20-pentaenyl]-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxamide (CID 162176760) is N-[(8Z,11Z,14Z,17Z,20Z)-4-oxotricosa-8,11,14,17,20-pentaenyl]-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for N-[(8Z,11Z,14Z,17Z,20Z)-4-oxotricosa-8,11,14,17,20-pentaenyl]-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxamide?

The canonical SMILES for N-[(8Z,11Z,14Z,17Z,20Z)-4-oxotricosa-8,11,14,17,20-pentaenyl]-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxamide is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)CCCNC(=O)C1CCCN1C(=O)c1cccnc1.

What is the InChIKey of N-[(8Z,11Z,14Z,17Z,20Z)-4-oxotricosa-8,11,14,17,20-pentaenyl]-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxamide?

The InChIKey is SKRMLGZBGGUTMU-JLNKQSITSA-N. The full InChI is InChI=1S/C34H47N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-31(38)24-20-27-36-33(39)32-25-21-28-37(32)34(40)30-22-19-26-35-29-30/h3-4,6-7,9-10,12-13,15-16,19,22,26,29,32H,2,5,8,11,14,17-18,20-21,23-25,27-28H2,1H3,(H,36,39)/b4-3-,7-6-,10-9-,13-12-,16-15-.

What are the key properties of N-[(8Z,11Z,14Z,17Z,20Z)-4-oxotricosa-8,11,14,17,20-pentaenyl]-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxamide?

N-[(8Z,11Z,14Z,17Z,20Z)-4-oxotricosa-8,11,14,17,20-pentaenyl]-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxamide has a molecular weight of 545.77 g/mol, XLogP of 7.07, 19 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(8Z,11Z,14Z,17Z,20Z)-4-oxotricosa-8,11,14,17,20-pentaenyl]-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 162176760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).