3-[6-[4-[1-(4-nitrophenyl)piperidin-4-yl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C28H32N6O5 — CID 166143182

About 3-[6-[4-[1-(4-nitrophenyl)piperidin-4-yl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[4-[1-(4-nitrophenyl)piperidin-4-yl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 166143182) has the molecular formula C28H32N6O5 and a molecular weight of 532.60 g/mol. Its IUPAC name is 3-[6-[4-[1-(4-nitrophenyl)piperidin-4-yl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[4-[1-(4-nitrophenyl)piperidin-4-yl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 166143182
• Molecular Formula: C28H32N6O5
• Molecular Weight: 532.60 g/mol
• Exact Mass: 532.24
• IUPAC Name: 3-[6-[4-[1-(4-nitrophenyl)piperidin-4-yl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3cc(N4CCN(C5CCN(c6ccc([N+](=O)[O-])cc6)CC5)CC4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C28H32N6O5/c35-26-8-7-25(27(36)29-26)33-18-19-17-23(5-6-24(19)28(33)37)32-15-13-31(14-16-32)21-9-11-30(12-10-21)20-1-3-22(4-2-20)34(38)39/h1-6,17,21,25H,7-16,18H2,(H,29,35,36)
• InChIKey: BWDWCIOSVVRTIW-UHFFFAOYSA-N
• XLogP: 2.15
• TPSA: 119.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.60
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', '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 3-[6-[4-[1-(4-nitrophenyl)piperidin-4-yl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[4-[1-(4-nitrophenyl)piperidin-4-yl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 166143182) is 3-[6-[4-[1-(4-nitrophenyl)piperidin-4-yl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[4-[1-(4-nitrophenyl)piperidin-4-yl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[4-[1-(4-nitrophenyl)piperidin-4-yl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(N4CCN(C5CCN(c6ccc([N+](=O)[O-])cc6)CC5)CC4)ccc3C2=O)C(=O)N1.

What is the InChIKey of 3-[6-[4-[1-(4-nitrophenyl)piperidin-4-yl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is BWDWCIOSVVRTIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O5/c35-26-8-7-25(27(36)29-26)33-18-19-17-23(5-6-24(19)28(33)37)32-15-13-31(14-16-32)21-9-11-30(12-10-21)20-1-3-22(4-2-20)34(38)39/h1-6,17,21,25H,7-16,18H2,(H,29,35,36).

What are the key properties of 3-[6-[4-[1-(4-nitrophenyl)piperidin-4-yl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[4-[1-(4-nitrophenyl)piperidin-4-yl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 532.60 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[4-[1-(4-nitrophenyl)piperidin-4-yl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 166143182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).