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

C30H41N3O2 — CID 118539378

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

N-[(3R)-1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]pyrrolidin-3-yl]pyridine-3-carboxamide (PubChem CID 118539378) has the molecular formula C30H41N3O2 and a molecular weight of 475.68 g/mol. Its IUPAC name is N-[(3R)-1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]pyrrolidin-3-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(3R)-1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]pyrrolidin-3-yl]pyridine-3-carboxamide
• PubChem CID: 118539378
• Molecular Formula: C30H41N3O2
• Molecular Weight: 475.68 g/mol
• Exact Mass: 475.32
• IUPAC Name: N-[(3R)-1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]pyrrolidin-3-yl]pyridine-3-carboxamide
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N1CC[C@@H](NC(=O)c2cccnc2)C1
• InChI: InChI=1S/C30H41N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-29(34)33-24-22-28(26-33)32-30(35)27-20-19-23-31-25-27/h3-4,6-7,9-10,12-13,15-16,19-20,23,25,28H,2,5,8,11,14,17-18,21-22,24,26H2,1H3,(H,32,35)/b4-3-,7-6-,10-9-,13-12-,16-15-/t28-/m1/s1
• InChIKey: IGQGGPGGHUAGKA-PFKJUNFWSA-N
• XLogP: 6.33
• TPSA: 62.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 15
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.68
LogP ≤ 5	6.33
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 N-[(3R)-1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]pyrrolidin-3-yl]pyridine-3-carboxamide?

The IUPAC name of N-[(3R)-1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]pyrrolidin-3-yl]pyridine-3-carboxamide (CID 118539378) is N-[(3R)-1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]pyrrolidin-3-yl]pyridine-3-carboxamide.

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

The canonical SMILES for N-[(3R)-1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]pyrrolidin-3-yl]pyridine-3-carboxamide is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N1CC[C@@H](NC(=O)c2cccnc2)C1.

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

The InChIKey is IGQGGPGGHUAGKA-PFKJUNFWSA-N. The full InChI is InChI=1S/C30H41N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-29(34)33-24-22-28(26-33)32-30(35)27-20-19-23-31-25-27/h3-4,6-7,9-10,12-13,15-16,19-20,23,25,28H,2,5,8,11,14,17-18,21-22,24,26H2,1H3,(H,32,35)/b4-3-,7-6-,10-9-,13-12-,16-15-/t28-/m1/s1.

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

N-[(3R)-1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]pyrrolidin-3-yl]pyridine-3-carboxamide has a molecular weight of 475.68 g/mol, XLogP of 6.33, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]pyrrolidin-3-yl]pyridine-3-carboxamide is sourced from PubChem (CID 118539378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).