(5Z,8Z,11Z,14Z,17Z)-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]icosa-5,8,11,14,17-pentaenamide

C33H41N3O4 — CID 70945026

About (5Z,8Z,11Z,14Z,17Z)-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]icosa-5,8,11,14,17-pentaenamide

(5Z,8Z,11Z,14Z,17Z)-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]icosa-5,8,11,14,17-pentaenamide (PubChem CID 70945026) has the molecular formula C33H41N3O4 and a molecular weight of 543.71 g/mol. Its IUPAC name is (5Z,8Z,11Z,14Z,17Z)-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]icosa-5,8,11,14,17-pentaenamide.

Molecular Properties

• Compound Name: (5Z,8Z,11Z,14Z,17Z)-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]icosa-5,8,11,14,17-pentaenamide
• PubChem CID: 70945026
• Molecular Formula: C33H41N3O4
• Molecular Weight: 543.71 g/mol
• Exact Mass: 543.31
• IUPAC Name: (5Z,8Z,11Z,14Z,17Z)-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]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)Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
• InChI: InChI=1S/C33H41N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-30(37)34-28-21-19-20-26-27(28)25-36(33(26)40)29-23-24-31(38)35-32(29)39/h3-4,6-7,9-10,12-13,15-16,19-21,29H,2,5,8,11,14,17-18,22-25H2,1H3,(H,34,37)(H,35,38,39)/b4-3-,7-6-,10-9-,13-12-,16-15-
• InChIKey: JEFFOAQTXULHDH-JLNKQSITSA-N
• XLogP: 6.31
• TPSA: 95.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.71
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	2
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z,8Z,11Z,14Z,17Z)-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]icosa-5,8,11,14,17-pentaenamide?

The IUPAC name of (5Z,8Z,11Z,14Z,17Z)-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]icosa-5,8,11,14,17-pentaenamide (CID 70945026) is (5Z,8Z,11Z,14Z,17Z)-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]icosa-5,8,11,14,17-pentaenamide.

What is the SMILES notation for (5Z,8Z,11Z,14Z,17Z)-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]icosa-5,8,11,14,17-pentaenamide?

The canonical SMILES for (5Z,8Z,11Z,14Z,17Z)-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]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)Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O.

What is the InChIKey of (5Z,8Z,11Z,14Z,17Z)-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]icosa-5,8,11,14,17-pentaenamide?

The InChIKey is JEFFOAQTXULHDH-JLNKQSITSA-N. The full InChI is InChI=1S/C33H41N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-30(37)34-28-21-19-20-26-27(28)25-36(33(26)40)29-23-24-31(38)35-32(29)39/h3-4,6-7,9-10,12-13,15-16,19-21,29H,2,5,8,11,14,17-18,22-25H2,1H3,(H,34,37)(H,35,38,39)/b4-3-,7-6-,10-9-,13-12-,16-15-.

What are the key properties of (5Z,8Z,11Z,14Z,17Z)-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]icosa-5,8,11,14,17-pentaenamide?

(5Z,8Z,11Z,14Z,17Z)-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]icosa-5,8,11,14,17-pentaenamide has a molecular weight of 543.71 g/mol, XLogP of 6.31, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z,8Z,11Z,14Z,17Z)-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]icosa-5,8,11,14,17-pentaenamide is sourced from PubChem (CID 70945026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).