N-[[1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]piperidin-4-yl]methyl]pyridine-2-carboxamide

C32H45N3O2 — CID 118539604

About N-[[1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]piperidin-4-yl]methyl]pyridine-2-carboxamide

N-[[1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]piperidin-4-yl]methyl]pyridine-2-carboxamide (PubChem CID 118539604) has the molecular formula C32H45N3O2 and a molecular weight of 503.73 g/mol. Its IUPAC name is N-[[1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]piperidin-4-yl]methyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[[1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]piperidin-4-yl]methyl]pyridine-2-carboxamide
• PubChem CID: 118539604
• Molecular Formula: C32H45N3O2
• Molecular Weight: 503.73 g/mol
• Exact Mass: 503.35
• IUPAC Name: N-[[1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]piperidin-4-yl]methyl]pyridine-2-carboxamide
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N1CCC(CNC(=O)c2ccccn2)CC1
• InChI: InChI=1S/C32H45N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-31(36)35-26-23-29(24-27-35)28-34-32(37)30-21-19-20-25-33-30/h3-4,6-7,9-10,12-13,15-16,19-21,25,29H,2,5,8,11,14,17-18,22-24,26-28H2,1H3,(H,34,37)/b4-3-,7-6-,10-9-,13-12-,16-15-
• InChIKey: VMNFDRCGSQPKLP-JLNKQSITSA-N
• XLogP: 6.97
• TPSA: 62.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 16
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.73
LogP ≤ 5	6.97
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-[[1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]piperidin-4-yl]methyl]pyridine-2-carboxamide?

The IUPAC name of N-[[1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]piperidin-4-yl]methyl]pyridine-2-carboxamide (CID 118539604) is N-[[1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]piperidin-4-yl]methyl]pyridine-2-carboxamide.

What is the SMILES notation for N-[[1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]piperidin-4-yl]methyl]pyridine-2-carboxamide?

The canonical SMILES for N-[[1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]piperidin-4-yl]methyl]pyridine-2-carboxamide is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N1CCC(CNC(=O)c2ccccn2)CC1.

What is the InChIKey of N-[[1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]piperidin-4-yl]methyl]pyridine-2-carboxamide?

The InChIKey is VMNFDRCGSQPKLP-JLNKQSITSA-N. The full InChI is InChI=1S/C32H45N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-31(36)35-26-23-29(24-27-35)28-34-32(37)30-21-19-20-25-33-30/h3-4,6-7,9-10,12-13,15-16,19-21,25,29H,2,5,8,11,14,17-18,22-24,26-28H2,1H3,(H,34,37)/b4-3-,7-6-,10-9-,13-12-,16-15-.

What are the key properties of N-[[1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]piperidin-4-yl]methyl]pyridine-2-carboxamide?

N-[[1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]piperidin-4-yl]methyl]pyridine-2-carboxamide has a molecular weight of 503.73 g/mol, XLogP of 6.97, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]piperidin-4-yl]methyl]pyridine-2-carboxamide is sourced from PubChem (CID 118539604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).