2-(2,6-dioxopiperidin-3-yl)-N-[10-[[4-[2-(furan-2-yl)-6-(4-nitrophenyl)-4-pyridinyl]benzoyl]amino]decyl]-1,3-dioxoisoindole-5-carboxamide

C46H44N6O9 — CID 168863626

About 2-(2,6-dioxopiperidin-3-yl)-N-[10-[[4-[2-(furan-2-yl)-6-(4-nitrophenyl)-4-pyridinyl]benzoyl]amino]decyl]-1,3-dioxoisoindole-5-carboxamide

2-(2,6-dioxopiperidin-3-yl)-N-[10-[[4-[2-(furan-2-yl)-6-(4-nitrophenyl)-4-pyridinyl]benzoyl]amino]decyl]-1,3-dioxoisoindole-5-carboxamide (PubChem CID 168863626) has the molecular formula C46H44N6O9 and a molecular weight of 824.89 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-N-[10-[[4-[2-(furan-2-yl)-6-(4-nitrophenyl)-4-pyridinyl]benzoyl]amino]decyl]-1,3-dioxoisoindole-5-carboxamide.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-N-[10-[[4-[2-(furan-2-yl)-6-(4-nitrophenyl)-4-pyridinyl]benzoyl]amino]decyl]-1,3-dioxoisoindole-5-carboxamide
• PubChem CID: 168863626
• Molecular Formula: C46H44N6O9
• Molecular Weight: 824.89 g/mol
• Exact Mass: 824.32
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-N-[10-[[4-[2-(furan-2-yl)-6-(4-nitrophenyl)-4-pyridinyl]benzoyl]amino]decyl]-1,3-dioxoisoindole-5-carboxamide
• SMILES: O=C1CCC(N2C(=O)c3ccc(C(=O)NCCCCCCCCCCNC(=O)c4ccc(-c5cc(-c6ccc([N+](=O)[O-])cc6)nc(-c6ccco6)c5)cc4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C46H44N6O9/c53-41-22-21-39(44(56)50-41)51-45(57)35-20-17-32(26-36(35)46(51)58)43(55)48-24-8-6-4-2-1-3-5-7-23-47-42(54)31-13-11-29(12-14-31)33-27-37(30-15-18-34(19-16-30)52(59)60)49-38(28-33)40-10-9-25-61-40/h9-20,25-28,39H,1-8,21-24H2,(H,47,54)(H,48,55)(H,50,53,56)
• InChIKey: KYELCJGJDRVKRH-UHFFFAOYSA-N
• XLogP: 7.27
• TPSA: 210.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	824.89
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-N-[10-[[4-[2-(furan-2-yl)-6-(4-nitrophenyl)-4-pyridinyl]benzoyl]amino]decyl]-1,3-dioxoisoindole-5-carboxamide?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-N-[10-[[4-[2-(furan-2-yl)-6-(4-nitrophenyl)-4-pyridinyl]benzoyl]amino]decyl]-1,3-dioxoisoindole-5-carboxamide (CID 168863626) is 2-(2,6-dioxopiperidin-3-yl)-N-[10-[[4-[2-(furan-2-yl)-6-(4-nitrophenyl)-4-pyridinyl]benzoyl]amino]decyl]-1,3-dioxoisoindole-5-carboxamide.

What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-N-[10-[[4-[2-(furan-2-yl)-6-(4-nitrophenyl)-4-pyridinyl]benzoyl]amino]decyl]-1,3-dioxoisoindole-5-carboxamide?

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-N-[10-[[4-[2-(furan-2-yl)-6-(4-nitrophenyl)-4-pyridinyl]benzoyl]amino]decyl]-1,3-dioxoisoindole-5-carboxamide is O=C1CCC(N2C(=O)c3ccc(C(=O)NCCCCCCCCCCNC(=O)c4ccc(-c5cc(-c6ccc([N+](=O)[O-])cc6)nc(-c6ccco6)c5)cc4)cc3C2=O)C(=O)N1.

What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-N-[10-[[4-[2-(furan-2-yl)-6-(4-nitrophenyl)-4-pyridinyl]benzoyl]amino]decyl]-1,3-dioxoisoindole-5-carboxamide?

The InChIKey is KYELCJGJDRVKRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H44N6O9/c53-41-22-21-39(44(56)50-41)51-45(57)35-20-17-32(26-36(35)46(51)58)43(55)48-24-8-6-4-2-1-3-5-7-23-47-42(54)31-13-11-29(12-14-31)33-27-37(30-15-18-34(19-16-30)52(59)60)49-38(28-33)40-10-9-25-61-40/h9-20,25-28,39H,1-8,21-24H2,(H,47,54)(H,48,55)(H,50,53,56).

What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-N-[10-[[4-[2-(furan-2-yl)-6-(4-nitrophenyl)-4-pyridinyl]benzoyl]amino]decyl]-1,3-dioxoisoindole-5-carboxamide?

2-(2,6-dioxopiperidin-3-yl)-N-[10-[[4-[2-(furan-2-yl)-6-(4-nitrophenyl)-4-pyridinyl]benzoyl]amino]decyl]-1,3-dioxoisoindole-5-carboxamide has a molecular weight of 824.89 g/mol, XLogP of 7.27, 18 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dioxopiperidin-3-yl)-N-[10-[[4-[2-(furan-2-yl)-6-(4-nitrophenyl)-4-pyridinyl]benzoyl]amino]decyl]-1,3-dioxoisoindole-5-carboxamide is sourced from PubChem (CID 168863626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).