N-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]penta-2,4-diynyl]-3-methoxy-4-nitrobenzamide

C26H20N4O7 — CID 164592055

About N-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]penta-2,4-diynyl]-3-methoxy-4-nitrobenzamide

N-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]penta-2,4-diynyl]-3-methoxy-4-nitrobenzamide (PubChem CID 164592055) has the molecular formula C26H20N4O7 and a molecular weight of 500.47 g/mol. Its IUPAC name is N-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]penta-2,4-diynyl]-3-methoxy-4-nitrobenzamide.

Molecular Properties

• Compound Name: N-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]penta-2,4-diynyl]-3-methoxy-4-nitrobenzamide
• PubChem CID: 164592055
• Molecular Formula: C26H20N4O7
• Molecular Weight: 500.47 g/mol
• Exact Mass: 500.13
• IUPAC Name: N-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]penta-2,4-diynyl]-3-methoxy-4-nitrobenzamide
• SMILES: COc1cc(C(=O)NCC#CC#Cc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C26H20N4O7/c1-37-22-14-17(9-10-20(22)30(35)36)24(32)27-13-4-2-3-6-16-7-5-8-18-19(16)15-29(26(18)34)21-11-12-23(31)28-25(21)33/h5,7-10,14,21H,11-13,15H2,1H3,(H,27,32)(H,28,31,33)
• InChIKey: LZILMLBUFTZNLB-UHFFFAOYSA-N
• XLogP: 1.15
• TPSA: 147.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.47
LogP ≤ 5	1.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]penta-2,4-diynyl]-3-methoxy-4-nitrobenzamide?

The IUPAC name of N-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]penta-2,4-diynyl]-3-methoxy-4-nitrobenzamide (CID 164592055) is N-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]penta-2,4-diynyl]-3-methoxy-4-nitrobenzamide.

What is the SMILES notation for N-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]penta-2,4-diynyl]-3-methoxy-4-nitrobenzamide?

The canonical SMILES for N-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]penta-2,4-diynyl]-3-methoxy-4-nitrobenzamide is COc1cc(C(=O)NCC#CC#Cc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)ccc1[N+](=O)[O-].

What is the InChIKey of N-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]penta-2,4-diynyl]-3-methoxy-4-nitrobenzamide?

The InChIKey is LZILMLBUFTZNLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N4O7/c1-37-22-14-17(9-10-20(22)30(35)36)24(32)27-13-4-2-3-6-16-7-5-8-18-19(16)15-29(26(18)34)21-11-12-23(31)28-25(21)33/h5,7-10,14,21H,11-13,15H2,1H3,(H,27,32)(H,28,31,33).

What are the key properties of N-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]penta-2,4-diynyl]-3-methoxy-4-nitrobenzamide?

N-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]penta-2,4-diynyl]-3-methoxy-4-nitrobenzamide has a molecular weight of 500.47 g/mol, XLogP of 1.15, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]penta-2,4-diynyl]-3-methoxy-4-nitrobenzamide is sourced from PubChem (CID 164592055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).