4-[4-(azetidine-1-carbonyl)benzoyl]-1-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]piperazin-2-one;formic acid

C31H38N4O6 — CID 24749292

About 4-[4-(azetidine-1-carbonyl)benzoyl]-1-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]piperazin-2-one;formic acid

4-[4-(azetidine-1-carbonyl)benzoyl]-1-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]piperazin-2-one;formic acid (PubChem CID 24749292) has the molecular formula C31H38N4O6 and a molecular weight of 562.67 g/mol. Its IUPAC name is 4-[4-(azetidine-1-carbonyl)benzoyl]-1-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]piperazin-2-one;formic acid.

Molecular Properties

• Compound Name: 4-[4-(azetidine-1-carbonyl)benzoyl]-1-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]piperazin-2-one;formic acid
• PubChem CID: 24749292
• Molecular Formula: C31H38N4O6
• Molecular Weight: 562.67 g/mol
• Exact Mass: 562.28
• IUPAC Name: 4-[4-(azetidine-1-carbonyl)benzoyl]-1-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]piperazin-2-one;formic acid
• SMILES: O=C(c1ccc(C(=O)N2CCN(c3ccc(OC4CCN(C5CCC5)CC4)cc3)C(=O)C2)cc1)N1CCC1.O=CO
• InChI: InChI=1S/C30H36N4O4.CH2O2/c35-28-21-33(30(37)23-7-5-22(6-8-23)29(36)32-15-2-16-32)19-20-34(28)25-9-11-26(12-10-25)38-27-13-17-31(18-14-27)24-3-1-4-24;2-1-3/h5-12,24,27H,1-4,13-21H2;1H,(H,2,3)
• InChIKey: BPXYTXXFLQUXFX-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 110.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.67
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(azetidine-1-carbonyl)benzoyl]-1-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]piperazin-2-one;formic acid?

The IUPAC name of 4-[4-(azetidine-1-carbonyl)benzoyl]-1-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]piperazin-2-one;formic acid (CID 24749292) is 4-[4-(azetidine-1-carbonyl)benzoyl]-1-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]piperazin-2-one;formic acid.

What is the SMILES notation for 4-[4-(azetidine-1-carbonyl)benzoyl]-1-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]piperazin-2-one;formic acid?

The canonical SMILES for 4-[4-(azetidine-1-carbonyl)benzoyl]-1-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]piperazin-2-one;formic acid is O=C(c1ccc(C(=O)N2CCN(c3ccc(OC4CCN(C5CCC5)CC4)cc3)C(=O)C2)cc1)N1CCC1.O=CO.

What is the InChIKey of 4-[4-(azetidine-1-carbonyl)benzoyl]-1-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]piperazin-2-one;formic acid?

The InChIKey is BPXYTXXFLQUXFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O4.CH2O2/c35-28-21-33(30(37)23-7-5-22(6-8-23)29(36)32-15-2-16-32)19-20-34(28)25-9-11-26(12-10-25)38-27-13-17-31(18-14-27)24-3-1-4-24;2-1-3/h5-12,24,27H,1-4,13-21H2;1H,(H,2,3).

What are the key properties of 4-[4-(azetidine-1-carbonyl)benzoyl]-1-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]piperazin-2-one;formic acid?

4-[4-(azetidine-1-carbonyl)benzoyl]-1-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]piperazin-2-one;formic acid has a molecular weight of 562.67 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(azetidine-1-carbonyl)benzoyl]-1-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]piperazin-2-one;formic acid is sourced from PubChem (CID 24749292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).