3-[7-[(3-benzhydryl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C36H40N4O3 — CID 171829209

About 3-[7-[(3-benzhydryl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[(3-benzhydryl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 171829209) has the molecular formula C36H40N4O3 and a molecular weight of 576.74 g/mol. Its IUPAC name is 3-[7-[(3-benzhydryl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[(3-benzhydryl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 171829209
• Molecular Formula: C36H40N4O3
• Molecular Weight: 576.74 g/mol
• Exact Mass: 576.31
• IUPAC Name: 3-[7-[(3-benzhydryl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3c(CN4CCC5(CC4)CCN(C(c4ccccc4)c4ccccc4)CC5)cccc3C2=O)C(=O)N1
• InChI: InChI=1S/C36H40N4O3/c41-32-15-14-31(34(42)37-32)40-25-30-28(12-7-13-29(30)35(40)43)24-38-20-16-36(17-21-38)18-22-39(23-19-36)33(26-8-3-1-4-9-26)27-10-5-2-6-11-27/h1-13,31,33H,14-25H2,(H,37,41,42)
• InChIKey: NYAJMINRYXADPV-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 72.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.74
LogP ≤ 5	4.92
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-[7-[(3-benzhydryl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[(3-benzhydryl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 171829209) is 3-[7-[(3-benzhydryl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-[(3-benzhydryl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-[(3-benzhydryl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(CN4CCC5(CC4)CCN(C(c4ccccc4)c4ccccc4)CC5)cccc3C2=O)C(=O)N1.

What is the InChIKey of 3-[7-[(3-benzhydryl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is NYAJMINRYXADPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N4O3/c41-32-15-14-31(34(42)37-32)40-25-30-28(12-7-13-29(30)35(40)43)24-38-20-16-36(17-21-38)18-22-39(23-19-36)33(26-8-3-1-4-9-26)27-10-5-2-6-11-27/h1-13,31,33H,14-25H2,(H,37,41,42).

What are the key properties of 3-[7-[(3-benzhydryl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[7-[(3-benzhydryl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 576.74 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[(3-benzhydryl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 171829209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).