N-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pent-4-ynyl]-4-[2-(furan-2-yl)-6-(4-nitrophenyl)-4-pyridinyl]benzamide

C40H31N5O7 — CID 168863724

About N-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pent-4-ynyl]-4-[2-(furan-2-yl)-6-(4-nitrophenyl)-4-pyridinyl]benzamide

N-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pent-4-ynyl]-4-[2-(furan-2-yl)-6-(4-nitrophenyl)-4-pyridinyl]benzamide (PubChem CID 168863724) has the molecular formula C40H31N5O7 and a molecular weight of 693.72 g/mol. Its IUPAC name is N-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pent-4-ynyl]-4-[2-(furan-2-yl)-6-(4-nitrophenyl)-4-pyridinyl]benzamide.

Molecular Properties

• Compound Name: N-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pent-4-ynyl]-4-[2-(furan-2-yl)-6-(4-nitrophenyl)-4-pyridinyl]benzamide
• PubChem CID: 168863724
• Molecular Formula: C40H31N5O7
• Molecular Weight: 693.72 g/mol
• Exact Mass: 693.22
• IUPAC Name: N-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pent-4-ynyl]-4-[2-(furan-2-yl)-6-(4-nitrophenyl)-4-pyridinyl]benzamide
• SMILES: O=C1CCC(N2Cc3c(C#CCCCNC(=O)c4ccc(-c5cc(-c6ccc([N+](=O)[O-])cc6)nc(-c6ccco6)c5)cc4)cccc3C2=O)C(=O)N1
• InChI: InChI=1S/C40H31N5O7/c46-37-19-18-35(39(48)43-37)44-24-32-26(7-4-8-31(32)40(44)49)6-2-1-3-20-41-38(47)28-12-10-25(11-13-28)29-22-33(27-14-16-30(17-15-27)45(50)51)42-34(23-29)36-9-5-21-52-36/h4-5,7-17,21-23,35H,1,3,18-20,24H2,(H,41,47)(H,43,46,48)
• InChIKey: BEGWVETVIHKNLL-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 164.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.72
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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'}, {'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]pent-4-ynyl]-4-[2-(furan-2-yl)-6-(4-nitrophenyl)-4-pyridinyl]benzamide?

The IUPAC name of N-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pent-4-ynyl]-4-[2-(furan-2-yl)-6-(4-nitrophenyl)-4-pyridinyl]benzamide (CID 168863724) is N-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pent-4-ynyl]-4-[2-(furan-2-yl)-6-(4-nitrophenyl)-4-pyridinyl]benzamide.

What is the SMILES notation for N-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pent-4-ynyl]-4-[2-(furan-2-yl)-6-(4-nitrophenyl)-4-pyridinyl]benzamide?

The canonical SMILES for N-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pent-4-ynyl]-4-[2-(furan-2-yl)-6-(4-nitrophenyl)-4-pyridinyl]benzamide is O=C1CCC(N2Cc3c(C#CCCCNC(=O)c4ccc(-c5cc(-c6ccc([N+](=O)[O-])cc6)nc(-c6ccco6)c5)cc4)cccc3C2=O)C(=O)N1.

What is the InChIKey of N-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pent-4-ynyl]-4-[2-(furan-2-yl)-6-(4-nitrophenyl)-4-pyridinyl]benzamide?

The InChIKey is BEGWVETVIHKNLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H31N5O7/c46-37-19-18-35(39(48)43-37)44-24-32-26(7-4-8-31(32)40(44)49)6-2-1-3-20-41-38(47)28-12-10-25(11-13-28)29-22-33(27-14-16-30(17-15-27)45(50)51)42-34(23-29)36-9-5-21-52-36/h4-5,7-17,21-23,35H,1,3,18-20,24H2,(H,41,47)(H,43,46,48).

What are the key properties of N-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pent-4-ynyl]-4-[2-(furan-2-yl)-6-(4-nitrophenyl)-4-pyridinyl]benzamide?

N-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pent-4-ynyl]-4-[2-(furan-2-yl)-6-(4-nitrophenyl)-4-pyridinyl]benzamide has a molecular weight of 693.72 g/mol, XLogP of 5.91, 9 rotatable bonds, 2 hydrogen bond donors, and 8 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]pent-4-ynyl]-4-[2-(furan-2-yl)-6-(4-nitrophenyl)-4-pyridinyl]benzamide is sourced from PubChem (CID 168863724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).