N-[8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]octyl]-4-[2-(furan-2-yl)-6-(4-nitrophenyl)-4-pyridinyl]benzamide

C43H39N5O8 — CID 168863619

About N-[8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]octyl]-4-[2-(furan-2-yl)-6-(4-nitrophenyl)-4-pyridinyl]benzamide

N-[8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]octyl]-4-[2-(furan-2-yl)-6-(4-nitrophenyl)-4-pyridinyl]benzamide (PubChem CID 168863619) has the molecular formula C43H39N5O8 and a molecular weight of 753.81 g/mol. Its IUPAC name is N-[8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]octyl]-4-[2-(furan-2-yl)-6-(4-nitrophenyl)-4-pyridinyl]benzamide.

Molecular Properties

• Compound Name: N-[8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]octyl]-4-[2-(furan-2-yl)-6-(4-nitrophenyl)-4-pyridinyl]benzamide
• PubChem CID: 168863619
• Molecular Formula: C43H39N5O8
• Molecular Weight: 753.81 g/mol
• Exact Mass: 753.28
• IUPAC Name: N-[8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]octyl]-4-[2-(furan-2-yl)-6-(4-nitrophenyl)-4-pyridinyl]benzamide
• SMILES: O=C1CCC(N2C(=O)c3ccc(CCCCCCCCNC(=O)c4ccc(-c5cc(-c6ccc([N+](=O)[O-])cc6)nc(-c6ccco6)c5)cc4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C43H39N5O8/c49-39-21-20-37(41(51)46-39)47-42(52)33-19-10-27(24-34(33)43(47)53)8-5-3-1-2-4-6-22-44-40(50)30-13-11-28(12-14-30)31-25-35(29-15-17-32(18-16-29)48(54)55)45-36(26-31)38-9-7-23-56-38/h7,9-19,23-26,37H,1-6,8,20-22H2,(H,44,50)(H,46,49,51)
• InChIKey: QWEAIHKJHVVZSH-UHFFFAOYSA-N
• XLogP: 7.30
• TPSA: 181.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.81
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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 N-[8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]octyl]-4-[2-(furan-2-yl)-6-(4-nitrophenyl)-4-pyridinyl]benzamide?

The IUPAC name of N-[8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]octyl]-4-[2-(furan-2-yl)-6-(4-nitrophenyl)-4-pyridinyl]benzamide (CID 168863619) is N-[8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]octyl]-4-[2-(furan-2-yl)-6-(4-nitrophenyl)-4-pyridinyl]benzamide.

What is the SMILES notation for N-[8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]octyl]-4-[2-(furan-2-yl)-6-(4-nitrophenyl)-4-pyridinyl]benzamide?

The canonical SMILES for N-[8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]octyl]-4-[2-(furan-2-yl)-6-(4-nitrophenyl)-4-pyridinyl]benzamide is O=C1CCC(N2C(=O)c3ccc(CCCCCCCCNC(=O)c4ccc(-c5cc(-c6ccc([N+](=O)[O-])cc6)nc(-c6ccco6)c5)cc4)cc3C2=O)C(=O)N1.

What is the InChIKey of N-[8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]octyl]-4-[2-(furan-2-yl)-6-(4-nitrophenyl)-4-pyridinyl]benzamide?

The InChIKey is QWEAIHKJHVVZSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H39N5O8/c49-39-21-20-37(41(51)46-39)47-42(52)33-19-10-27(24-34(33)43(47)53)8-5-3-1-2-4-6-22-44-40(50)30-13-11-28(12-14-30)31-25-35(29-15-17-32(18-16-29)48(54)55)45-36(26-31)38-9-7-23-56-38/h7,9-19,23-26,37H,1-6,8,20-22H2,(H,44,50)(H,46,49,51).

What are the key properties of N-[8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]octyl]-4-[2-(furan-2-yl)-6-(4-nitrophenyl)-4-pyridinyl]benzamide?

N-[8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]octyl]-4-[2-(furan-2-yl)-6-(4-nitrophenyl)-4-pyridinyl]benzamide has a molecular weight of 753.81 g/mol, XLogP of 7.30, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]octyl]-4-[2-(furan-2-yl)-6-(4-nitrophenyl)-4-pyridinyl]benzamide is sourced from PubChem (CID 168863619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).