3-[6-[(3-benzyl-3-azaspiro[5.5]undecan-9-yl)sulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C30H35N3O3S — CID 171829390

About 3-[6-[(3-benzyl-3-azaspiro[5.5]undecan-9-yl)sulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[(3-benzyl-3-azaspiro[5.5]undecan-9-yl)sulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 171829390) has the molecular formula C30H35N3O3S and a molecular weight of 517.70 g/mol. Its IUPAC name is 3-[6-[(3-benzyl-3-azaspiro[5.5]undecan-9-yl)sulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[(3-benzyl-3-azaspiro[5.5]undecan-9-yl)sulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 171829390
• Molecular Formula: C30H35N3O3S
• Molecular Weight: 517.70 g/mol
• Exact Mass: 517.24
• IUPAC Name: 3-[6-[(3-benzyl-3-azaspiro[5.5]undecan-9-yl)sulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3cc(SC4CCC5(CC4)CCN(Cc4ccccc4)CC5)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C30H35N3O3S/c34-27-9-8-26(28(35)31-27)33-20-22-18-24(6-7-25(22)29(33)36)37-23-10-12-30(13-11-23)14-16-32(17-15-30)19-21-4-2-1-3-5-21/h1-7,18,23,26H,8-17,19-20H2,(H,31,34,35)
• InChIKey: HGCUGOVBELTZOG-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.70
LogP ≤ 5	4.76
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-[6-[(3-benzyl-3-azaspiro[5.5]undecan-9-yl)sulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[(3-benzyl-3-azaspiro[5.5]undecan-9-yl)sulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 171829390) is 3-[6-[(3-benzyl-3-azaspiro[5.5]undecan-9-yl)sulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[(3-benzyl-3-azaspiro[5.5]undecan-9-yl)sulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[(3-benzyl-3-azaspiro[5.5]undecan-9-yl)sulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(SC4CCC5(CC4)CCN(Cc4ccccc4)CC5)ccc3C2=O)C(=O)N1.

What is the InChIKey of 3-[6-[(3-benzyl-3-azaspiro[5.5]undecan-9-yl)sulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is HGCUGOVBELTZOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O3S/c34-27-9-8-26(28(35)31-27)33-20-22-18-24(6-7-25(22)29(33)36)37-23-10-12-30(13-11-23)14-16-32(17-15-30)19-21-4-2-1-3-5-21/h1-7,18,23,26H,8-17,19-20H2,(H,31,34,35).

What are the key properties of 3-[6-[(3-benzyl-3-azaspiro[5.5]undecan-9-yl)sulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[(3-benzyl-3-azaspiro[5.5]undecan-9-yl)sulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 517.70 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[(3-benzyl-3-azaspiro[5.5]undecan-9-yl)sulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 171829390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).