N-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butylcarbamoyl]phenyl]-4-[2-(furan-2-yl)-6-(4-nitrophenyl)-4-pyridinyl]benzamide

C46H37N7O9 — CID 168863668

About N-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butylcarbamoyl]phenyl]-4-[2-(furan-2-yl)-6-(4-nitrophenyl)-4-pyridinyl]benzamide

N-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butylcarbamoyl]phenyl]-4-[2-(furan-2-yl)-6-(4-nitrophenyl)-4-pyridinyl]benzamide (PubChem CID 168863668) has the molecular formula C46H37N7O9 and a molecular weight of 831.84 g/mol. Its IUPAC name is N-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butylcarbamoyl]phenyl]-4-[2-(furan-2-yl)-6-(4-nitrophenyl)-4-pyridinyl]benzamide.

Molecular Properties

• Compound Name: N-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butylcarbamoyl]phenyl]-4-[2-(furan-2-yl)-6-(4-nitrophenyl)-4-pyridinyl]benzamide
• PubChem CID: 168863668
• Molecular Formula: C46H37N7O9
• Molecular Weight: 831.84 g/mol
• Exact Mass: 831.27
• IUPAC Name: N-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butylcarbamoyl]phenyl]-4-[2-(furan-2-yl)-6-(4-nitrophenyl)-4-pyridinyl]benzamide
• SMILES: O=C1CCC(N2C(=O)c3cccc(NCCCCNC(=O)c4ccc(NC(=O)c5ccc(-c6cc(-c7ccc([N+](=O)[O-])cc7)nc(-c7ccco7)c6)cc5)cc4)c3C2=O)C(=O)N1
• InChI: InChI=1S/C46H37N7O9/c54-40-21-20-38(44(57)51-40)52-45(58)34-5-3-6-35(41(34)46(52)59)47-22-1-2-23-48-42(55)29-12-16-32(17-13-29)49-43(56)30-10-8-27(9-11-30)31-25-36(28-14-18-33(19-15-28)53(60)61)50-37(26-31)39-7-4-24-62-39/h3-19,24-26,38,47H,1-2,20-23H2,(H,48,55)(H,49,56)(H,51,54,57)
• InChIKey: WWRCKMYKGWDRGZ-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 222.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	831.84
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butylcarbamoyl]phenyl]-4-[2-(furan-2-yl)-6-(4-nitrophenyl)-4-pyridinyl]benzamide?

The IUPAC name of N-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butylcarbamoyl]phenyl]-4-[2-(furan-2-yl)-6-(4-nitrophenyl)-4-pyridinyl]benzamide (CID 168863668) is N-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butylcarbamoyl]phenyl]-4-[2-(furan-2-yl)-6-(4-nitrophenyl)-4-pyridinyl]benzamide.

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

The canonical SMILES for N-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butylcarbamoyl]phenyl]-4-[2-(furan-2-yl)-6-(4-nitrophenyl)-4-pyridinyl]benzamide is O=C1CCC(N2C(=O)c3cccc(NCCCCNC(=O)c4ccc(NC(=O)c5ccc(-c6cc(-c7ccc([N+](=O)[O-])cc7)nc(-c7ccco7)c6)cc5)cc4)c3C2=O)C(=O)N1.

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

The InChIKey is WWRCKMYKGWDRGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H37N7O9/c54-40-21-20-38(44(57)51-40)52-45(58)34-5-3-6-35(41(34)46(52)59)47-22-1-2-23-48-42(55)29-12-16-32(17-13-29)49-43(56)30-10-8-27(9-11-30)31-25-36(28-14-18-33(19-15-28)53(60)61)50-37(26-31)39-7-4-24-62-39/h3-19,24-26,38,47H,1-2,20-23H2,(H,48,55)(H,49,56)(H,51,54,57).

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

N-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butylcarbamoyl]phenyl]-4-[2-(furan-2-yl)-6-(4-nitrophenyl)-4-pyridinyl]benzamide has a molecular weight of 831.84 g/mol, XLogP of 6.86, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butylcarbamoyl]phenyl]-4-[2-(furan-2-yl)-6-(4-nitrophenyl)-4-pyridinyl]benzamide is sourced from PubChem (CID 168863668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).