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

C42H36N6O9 — CID 168863701

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

2-(2,6-dioxopiperidin-3-yl)-N-[6-[[4-[2-(furan-2-yl)-6-(4-nitrophenyl)-4-pyridinyl]benzoyl]amino]hexyl]-1,3-dioxoisoindole-5-carboxamide (PubChem CID 168863701) has the molecular formula C42H36N6O9 and a molecular weight of 768.78 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-N-[6-[[4-[2-(furan-2-yl)-6-(4-nitrophenyl)-4-pyridinyl]benzoyl]amino]hexyl]-1,3-dioxoisoindole-5-carboxamide.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-N-[6-[[4-[2-(furan-2-yl)-6-(4-nitrophenyl)-4-pyridinyl]benzoyl]amino]hexyl]-1,3-dioxoisoindole-5-carboxamide
• PubChem CID: 168863701
• Molecular Formula: C42H36N6O9
• Molecular Weight: 768.78 g/mol
• Exact Mass: 768.25
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-N-[6-[[4-[2-(furan-2-yl)-6-(4-nitrophenyl)-4-pyridinyl]benzoyl]amino]hexyl]-1,3-dioxoisoindole-5-carboxamide
• SMILES: O=C1CCC(N2C(=O)c3ccc(C(=O)NCCCCCCNC(=O)c4ccc(-c5cc(-c6ccc([N+](=O)[O-])cc6)nc(-c6ccco6)c5)cc4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C42H36N6O9/c49-37-18-17-35(40(52)46-37)47-41(53)31-16-13-28(22-32(31)42(47)54)39(51)44-20-4-2-1-3-19-43-38(50)27-9-7-25(8-10-27)29-23-33(26-11-14-30(15-12-26)48(55)56)45-34(24-29)36-6-5-21-57-36/h5-16,21-24,35H,1-4,17-20H2,(H,43,50)(H,44,51)(H,46,49,52)
• InChIKey: IHPTZTZEUMBMPZ-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 210.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.78
LogP ≤ 5	5.71
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-[6-[[4-[2-(furan-2-yl)-6-(4-nitrophenyl)-4-pyridinyl]benzoyl]amino]hexyl]-1,3-dioxoisoindole-5-carboxamide?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-N-[6-[[4-[2-(furan-2-yl)-6-(4-nitrophenyl)-4-pyridinyl]benzoyl]amino]hexyl]-1,3-dioxoisoindole-5-carboxamide (CID 168863701) is 2-(2,6-dioxopiperidin-3-yl)-N-[6-[[4-[2-(furan-2-yl)-6-(4-nitrophenyl)-4-pyridinyl]benzoyl]amino]hexyl]-1,3-dioxoisoindole-5-carboxamide.

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

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-N-[6-[[4-[2-(furan-2-yl)-6-(4-nitrophenyl)-4-pyridinyl]benzoyl]amino]hexyl]-1,3-dioxoisoindole-5-carboxamide is O=C1CCC(N2C(=O)c3ccc(C(=O)NCCCCCCNC(=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-[6-[[4-[2-(furan-2-yl)-6-(4-nitrophenyl)-4-pyridinyl]benzoyl]amino]hexyl]-1,3-dioxoisoindole-5-carboxamide?

The InChIKey is IHPTZTZEUMBMPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H36N6O9/c49-37-18-17-35(40(52)46-37)47-41(53)31-16-13-28(22-32(31)42(47)54)39(51)44-20-4-2-1-3-19-43-38(50)27-9-7-25(8-10-27)29-23-33(26-11-14-30(15-12-26)48(55)56)45-34(24-29)36-6-5-21-57-36/h5-16,21-24,35H,1-4,17-20H2,(H,43,50)(H,44,51)(H,46,49,52).

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

2-(2,6-dioxopiperidin-3-yl)-N-[6-[[4-[2-(furan-2-yl)-6-(4-nitrophenyl)-4-pyridinyl]benzoyl]amino]hexyl]-1,3-dioxoisoindole-5-carboxamide has a molecular weight of 768.78 g/mol, XLogP of 5.71, 14 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-[6-[[4-[2-(furan-2-yl)-6-(4-nitrophenyl)-4-pyridinyl]benzoyl]amino]hexyl]-1,3-dioxoisoindole-5-carboxamide is sourced from PubChem (CID 168863701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).