3-[2-[6-oxo-1'-[(1-phenylpyrazol-3-yl)methyl]spiro[7,8-dihydro-2H-cyclopenta[g][1]benzofuran-3,4'-piperidine]-7-yl]ethyl]piperidine-2,6-dione

C32H34N4O4 — CID 170279835

About 3-[2-[6-oxo-1'-[(1-phenylpyrazol-3-yl)methyl]spiro[7,8-dihydro-2H-cyclopenta[g][1]benzofuran-3,4'-piperidine]-7-yl]ethyl]piperidine-2,6-dione

3-[2-[6-oxo-1'-[(1-phenylpyrazol-3-yl)methyl]spiro[7,8-dihydro-2H-cyclopenta[g][1]benzofuran-3,4'-piperidine]-7-yl]ethyl]piperidine-2,6-dione (PubChem CID 170279835) has the molecular formula C32H34N4O4 and a molecular weight of 538.65 g/mol. Its IUPAC name is 3-[2-[6-oxo-1'-[(1-phenylpyrazol-3-yl)methyl]spiro[7,8-dihydro-2H-cyclopenta[g][1]benzofuran-3,4'-piperidine]-7-yl]ethyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[2-[6-oxo-1'-[(1-phenylpyrazol-3-yl)methyl]spiro[7,8-dihydro-2H-cyclopenta[g][1]benzofuran-3,4'-piperidine]-7-yl]ethyl]piperidine-2,6-dione
• PubChem CID: 170279835
• Molecular Formula: C32H34N4O4
• Molecular Weight: 538.65 g/mol
• Exact Mass: 538.26
• IUPAC Name: 3-[2-[6-oxo-1'-[(1-phenylpyrazol-3-yl)methyl]spiro[7,8-dihydro-2H-cyclopenta[g][1]benzofuran-3,4'-piperidine]-7-yl]ethyl]piperidine-2,6-dione
• SMILES: O=C1CCC(CCC2Cc3c(ccc4c3OCC43CCN(Cc4ccn(-c5ccccc5)n4)CC3)C2=O)C(=O)N1
• InChI: InChI=1S/C32H34N4O4/c37-28-11-8-21(31(39)33-28)6-7-22-18-26-25(29(22)38)9-10-27-30(26)40-20-32(27)13-16-35(17-14-32)19-23-12-15-36(34-23)24-4-2-1-3-5-24/h1-5,9-10,12,15,21-22H,6-8,11,13-14,16-20H2,(H,33,37,39)
• InChIKey: NLHCERDTXDRZTL-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 93.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.65
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[6-oxo-1'-[(1-phenylpyrazol-3-yl)methyl]spiro[7,8-dihydro-2H-cyclopenta[g][1]benzofuran-3,4'-piperidine]-7-yl]ethyl]piperidine-2,6-dione?

The IUPAC name of 3-[2-[6-oxo-1'-[(1-phenylpyrazol-3-yl)methyl]spiro[7,8-dihydro-2H-cyclopenta[g][1]benzofuran-3,4'-piperidine]-7-yl]ethyl]piperidine-2,6-dione (CID 170279835) is 3-[2-[6-oxo-1'-[(1-phenylpyrazol-3-yl)methyl]spiro[7,8-dihydro-2H-cyclopenta[g][1]benzofuran-3,4'-piperidine]-7-yl]ethyl]piperidine-2,6-dione.

What is the SMILES notation for 3-[2-[6-oxo-1'-[(1-phenylpyrazol-3-yl)methyl]spiro[7,8-dihydro-2H-cyclopenta[g][1]benzofuran-3,4'-piperidine]-7-yl]ethyl]piperidine-2,6-dione?

The canonical SMILES for 3-[2-[6-oxo-1'-[(1-phenylpyrazol-3-yl)methyl]spiro[7,8-dihydro-2H-cyclopenta[g][1]benzofuran-3,4'-piperidine]-7-yl]ethyl]piperidine-2,6-dione is O=C1CCC(CCC2Cc3c(ccc4c3OCC43CCN(Cc4ccn(-c5ccccc5)n4)CC3)C2=O)C(=O)N1.

What is the InChIKey of 3-[2-[6-oxo-1'-[(1-phenylpyrazol-3-yl)methyl]spiro[7,8-dihydro-2H-cyclopenta[g][1]benzofuran-3,4'-piperidine]-7-yl]ethyl]piperidine-2,6-dione?

The InChIKey is NLHCERDTXDRZTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O4/c37-28-11-8-21(31(39)33-28)6-7-22-18-26-25(29(22)38)9-10-27-30(26)40-20-32(27)13-16-35(17-14-32)19-23-12-15-36(34-23)24-4-2-1-3-5-24/h1-5,9-10,12,15,21-22H,6-8,11,13-14,16-20H2,(H,33,37,39).

What are the key properties of 3-[2-[6-oxo-1'-[(1-phenylpyrazol-3-yl)methyl]spiro[7,8-dihydro-2H-cyclopenta[g][1]benzofuran-3,4'-piperidine]-7-yl]ethyl]piperidine-2,6-dione?

3-[2-[6-oxo-1'-[(1-phenylpyrazol-3-yl)methyl]spiro[7,8-dihydro-2H-cyclopenta[g][1]benzofuran-3,4'-piperidine]-7-yl]ethyl]piperidine-2,6-dione has a molecular weight of 538.65 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[6-oxo-1'-[(1-phenylpyrazol-3-yl)methyl]spiro[7,8-dihydro-2H-cyclopenta[g][1]benzofuran-3,4'-piperidine]-7-yl]ethyl]piperidine-2,6-dione is sourced from PubChem (CID 170279835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).