[3-[[1-[4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoyl]piperidin-4-yl]carbamoyl]phenyl] acetate

C26H26N4O8 — CID 108927451

About [3-[[1-[4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoyl]piperidin-4-yl]carbamoyl]phenyl] acetate

[3-[[1-[4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoyl]piperidin-4-yl]carbamoyl]phenyl] acetate (PubChem CID 108927451) has the molecular formula C26H26N4O8 and a molecular weight of 522.51 g/mol. Its IUPAC name is [3-[[1-[4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoyl]piperidin-4-yl]carbamoyl]phenyl] acetate.

Molecular Properties

• Compound Name: [3-[[1-[4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoyl]piperidin-4-yl]carbamoyl]phenyl] acetate
• PubChem CID: 108927451
• Molecular Formula: C26H26N4O8
• Molecular Weight: 522.51 g/mol
• Exact Mass: 522.18
• IUPAC Name: [3-[[1-[4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoyl]piperidin-4-yl]carbamoyl]phenyl] acetate
• SMILES: CC(=O)Oc1cccc(C(=O)NC2CCN(C(=O)CCCN3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)CC2)c1
• InChI: InChI=1S/C26H26N4O8/c1-16(31)38-20-5-2-4-17(14-20)24(33)27-18-9-12-28(13-10-18)23(32)6-3-11-29-25(34)21-8-7-19(30(36)37)15-22(21)26(29)35/h2,4-5,7-8,14-15,18H,3,6,9-13H2,1H3,(H,27,33)
• InChIKey: HOEXTKKZVMQHGM-UHFFFAOYSA-N
• XLogP: 2.32
• TPSA: 156.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.51
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[[1-[4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoyl]piperidin-4-yl]carbamoyl]phenyl] acetate?

The IUPAC name of [3-[[1-[4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoyl]piperidin-4-yl]carbamoyl]phenyl] acetate (CID 108927451) is [3-[[1-[4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoyl]piperidin-4-yl]carbamoyl]phenyl] acetate.

What is the SMILES notation for [3-[[1-[4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoyl]piperidin-4-yl]carbamoyl]phenyl] acetate?

The canonical SMILES for [3-[[1-[4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoyl]piperidin-4-yl]carbamoyl]phenyl] acetate is CC(=O)Oc1cccc(C(=O)NC2CCN(C(=O)CCCN3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)CC2)c1.

What is the InChIKey of [3-[[1-[4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoyl]piperidin-4-yl]carbamoyl]phenyl] acetate?

The InChIKey is HOEXTKKZVMQHGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O8/c1-16(31)38-20-5-2-4-17(14-20)24(33)27-18-9-12-28(13-10-18)23(32)6-3-11-29-25(34)21-8-7-19(30(36)37)15-22(21)26(29)35/h2,4-5,7-8,14-15,18H,3,6,9-13H2,1H3,(H,27,33).

What are the key properties of [3-[[1-[4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoyl]piperidin-4-yl]carbamoyl]phenyl] acetate?

[3-[[1-[4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoyl]piperidin-4-yl]carbamoyl]phenyl] acetate has a molecular weight of 522.51 g/mol, XLogP of 2.32, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[1-[4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoyl]piperidin-4-yl]carbamoyl]phenyl] acetate is sourced from PubChem (CID 108927451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).