3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-[3-(morpholine-4-carbonyl)phenyl]piperidine-2,6-dione

C28H32BrN3O4 — CID 44580796

About 3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-[3-(morpholine-4-carbonyl)phenyl]piperidine-2,6-dione

3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-[3-(morpholine-4-carbonyl)phenyl]piperidine-2,6-dione (PubChem CID 44580796) has the molecular formula C28H32BrN3O4 and a molecular weight of 554.49 g/mol. Its IUPAC name is 3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-[3-(morpholine-4-carbonyl)phenyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-[3-(morpholine-4-carbonyl)phenyl]piperidine-2,6-dione
• PubChem CID: 44580796
• Molecular Formula: C28H32BrN3O4
• Molecular Weight: 554.49 g/mol
• Exact Mass: 553.16
• IUPAC Name: 3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-[3-(morpholine-4-carbonyl)phenyl]piperidine-2,6-dione
• SMILES: O=C1CCC(c2cccc(C(=O)N3CCOCC3)c2)(C2CCN(Cc3ccc(Br)cc3)CC2)C(=O)N1
• InChI: InChI=1S/C28H32BrN3O4/c29-24-6-4-20(5-7-24)19-31-12-9-22(10-13-31)28(11-8-25(33)30-27(28)35)23-3-1-2-21(18-23)26(34)32-14-16-36-17-15-32/h1-7,18,22H,8-17,19H2,(H,30,33,35)
• InChIKey: DEMMCQGXWVBNJG-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.49
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-[3-(morpholine-4-carbonyl)phenyl]piperidine-2,6-dione?

The IUPAC name of 3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-[3-(morpholine-4-carbonyl)phenyl]piperidine-2,6-dione (CID 44580796) is 3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-[3-(morpholine-4-carbonyl)phenyl]piperidine-2,6-dione.

What is the SMILES notation for 3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-[3-(morpholine-4-carbonyl)phenyl]piperidine-2,6-dione?

The canonical SMILES for 3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-[3-(morpholine-4-carbonyl)phenyl]piperidine-2,6-dione is O=C1CCC(c2cccc(C(=O)N3CCOCC3)c2)(C2CCN(Cc3ccc(Br)cc3)CC2)C(=O)N1.

What is the InChIKey of 3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-[3-(morpholine-4-carbonyl)phenyl]piperidine-2,6-dione?

The InChIKey is DEMMCQGXWVBNJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32BrN3O4/c29-24-6-4-20(5-7-24)19-31-12-9-22(10-13-31)28(11-8-25(33)30-27(28)35)23-3-1-2-21(18-23)26(34)32-14-16-36-17-15-32/h1-7,18,22H,8-17,19H2,(H,30,33,35).

What are the key properties of 3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-[3-(morpholine-4-carbonyl)phenyl]piperidine-2,6-dione?

3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-[3-(morpholine-4-carbonyl)phenyl]piperidine-2,6-dione has a molecular weight of 554.49 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-[3-(morpholine-4-carbonyl)phenyl]piperidine-2,6-dione is sourced from PubChem (CID 44580796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).