3-[4-[1-[[1-(4-nitrophenyl)piperidin-4-yl]methyl]piperidin-4-yl]phenoxy]piperidine-2,6-dione

C28H34N4O5 — CID 177363541

About 3-[4-[1-[[1-(4-nitrophenyl)piperidin-4-yl]methyl]piperidin-4-yl]phenoxy]piperidine-2,6-dione

3-[4-[1-[[1-(4-nitrophenyl)piperidin-4-yl]methyl]piperidin-4-yl]phenoxy]piperidine-2,6-dione (PubChem CID 177363541) has the molecular formula C28H34N4O5 and a molecular weight of 506.60 g/mol. Its IUPAC name is 3-[4-[1-[[1-(4-nitrophenyl)piperidin-4-yl]methyl]piperidin-4-yl]phenoxy]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[1-[[1-(4-nitrophenyl)piperidin-4-yl]methyl]piperidin-4-yl]phenoxy]piperidine-2,6-dione
• PubChem CID: 177363541
• Molecular Formula: C28H34N4O5
• Molecular Weight: 506.60 g/mol
• Exact Mass: 506.25
• IUPAC Name: 3-[4-[1-[[1-(4-nitrophenyl)piperidin-4-yl]methyl]piperidin-4-yl]phenoxy]piperidine-2,6-dione
• SMILES: O=C1CCC(Oc2ccc(C3CCN(CC4CCN(c5ccc([N+](=O)[O-])cc5)CC4)CC3)cc2)C(=O)N1
• InChI: InChI=1S/C28H34N4O5/c33-27-10-9-26(28(34)29-27)37-25-7-1-21(2-8-25)22-13-15-30(16-14-22)19-20-11-17-31(18-12-20)23-3-5-24(6-4-23)32(35)36/h1-8,20,22,26H,9-19H2,(H,29,33,34)
• InChIKey: KCFZNQQHQAYCAP-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 105.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.60
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[4-[1-[[1-(4-nitrophenyl)piperidin-4-yl]methyl]piperidin-4-yl]phenoxy]piperidine-2,6-dione?

The IUPAC name of 3-[4-[1-[[1-(4-nitrophenyl)piperidin-4-yl]methyl]piperidin-4-yl]phenoxy]piperidine-2,6-dione (CID 177363541) is 3-[4-[1-[[1-(4-nitrophenyl)piperidin-4-yl]methyl]piperidin-4-yl]phenoxy]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[1-[[1-(4-nitrophenyl)piperidin-4-yl]methyl]piperidin-4-yl]phenoxy]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[1-[[1-(4-nitrophenyl)piperidin-4-yl]methyl]piperidin-4-yl]phenoxy]piperidine-2,6-dione is O=C1CCC(Oc2ccc(C3CCN(CC4CCN(c5ccc([N+](=O)[O-])cc5)CC4)CC3)cc2)C(=O)N1.

What is the InChIKey of 3-[4-[1-[[1-(4-nitrophenyl)piperidin-4-yl]methyl]piperidin-4-yl]phenoxy]piperidine-2,6-dione?

The InChIKey is KCFZNQQHQAYCAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O5/c33-27-10-9-26(28(34)29-27)37-25-7-1-21(2-8-25)22-13-15-30(16-14-22)19-20-11-17-31(18-12-20)23-3-5-24(6-4-23)32(35)36/h1-8,20,22,26H,9-19H2,(H,29,33,34).

What are the key properties of 3-[4-[1-[[1-(4-nitrophenyl)piperidin-4-yl]methyl]piperidin-4-yl]phenoxy]piperidine-2,6-dione?

3-[4-[1-[[1-(4-nitrophenyl)piperidin-4-yl]methyl]piperidin-4-yl]phenoxy]piperidine-2,6-dione has a molecular weight of 506.60 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[1-[[1-(4-nitrophenyl)piperidin-4-yl]methyl]piperidin-4-yl]phenoxy]piperidine-2,6-dione is sourced from PubChem (CID 177363541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).