[2-[[1-[4-[(2,6-dioxopiperidin-3-yl)-formylcarbamoyl]-3-methylphenyl]piperidin-4-yl]methyl]-2-azaspiro[3.5]nonan-7-yl] formate

C29H38N4O6 — CID 176695445

About [2-[[1-[4-[(2,6-dioxopiperidin-3-yl)-formylcarbamoyl]-3-methylphenyl]piperidin-4-yl]methyl]-2-azaspiro[3.5]nonan-7-yl] formate

[2-[[1-[4-[(2,6-dioxopiperidin-3-yl)-formylcarbamoyl]-3-methylphenyl]piperidin-4-yl]methyl]-2-azaspiro[3.5]nonan-7-yl] formate (PubChem CID 176695445) has the molecular formula C29H38N4O6 and a molecular weight of 538.65 g/mol. Its IUPAC name is [2-[[1-[4-[(2,6-dioxopiperidin-3-yl)-formylcarbamoyl]-3-methylphenyl]piperidin-4-yl]methyl]-2-azaspiro[3.5]nonan-7-yl] formate.

Molecular Properties

• Compound Name: [2-[[1-[4-[(2,6-dioxopiperidin-3-yl)-formylcarbamoyl]-3-methylphenyl]piperidin-4-yl]methyl]-2-azaspiro[3.5]nonan-7-yl] formate
• PubChem CID: 176695445
• Molecular Formula: C29H38N4O6
• Molecular Weight: 538.65 g/mol
• Exact Mass: 538.28
• IUPAC Name: [2-[[1-[4-[(2,6-dioxopiperidin-3-yl)-formylcarbamoyl]-3-methylphenyl]piperidin-4-yl]methyl]-2-azaspiro[3.5]nonan-7-yl] formate
• SMILES: Cc1cc(N2CCC(CN3CC4(CCC(OC=O)CC4)C3)CC2)ccc1C(=O)N(C=O)C1CCC(=O)NC1=O
• InChI: InChI=1S/C29H38N4O6/c1-20-14-22(2-3-24(20)28(38)33(18-34)25-4-5-26(36)30-27(25)37)32-12-8-21(9-13-32)15-31-16-29(17-31)10-6-23(7-11-29)39-19-35/h2-3,14,18-19,21,23,25H,4-13,15-17H2,1H3,(H,30,36,37)
• InChIKey: YSKZCYLPDGVFMZ-UHFFFAOYSA-N
• XLogP: 2.03
• TPSA: 116.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.65
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[1-[4-[(2,6-dioxopiperidin-3-yl)-formylcarbamoyl]-3-methylphenyl]piperidin-4-yl]methyl]-2-azaspiro[3.5]nonan-7-yl] formate?

The IUPAC name of [2-[[1-[4-[(2,6-dioxopiperidin-3-yl)-formylcarbamoyl]-3-methylphenyl]piperidin-4-yl]methyl]-2-azaspiro[3.5]nonan-7-yl] formate (CID 176695445) is [2-[[1-[4-[(2,6-dioxopiperidin-3-yl)-formylcarbamoyl]-3-methylphenyl]piperidin-4-yl]methyl]-2-azaspiro[3.5]nonan-7-yl] formate.

What is the SMILES notation for [2-[[1-[4-[(2,6-dioxopiperidin-3-yl)-formylcarbamoyl]-3-methylphenyl]piperidin-4-yl]methyl]-2-azaspiro[3.5]nonan-7-yl] formate?

The canonical SMILES for [2-[[1-[4-[(2,6-dioxopiperidin-3-yl)-formylcarbamoyl]-3-methylphenyl]piperidin-4-yl]methyl]-2-azaspiro[3.5]nonan-7-yl] formate is Cc1cc(N2CCC(CN3CC4(CCC(OC=O)CC4)C3)CC2)ccc1C(=O)N(C=O)C1CCC(=O)NC1=O.

What is the InChIKey of [2-[[1-[4-[(2,6-dioxopiperidin-3-yl)-formylcarbamoyl]-3-methylphenyl]piperidin-4-yl]methyl]-2-azaspiro[3.5]nonan-7-yl] formate?

The InChIKey is YSKZCYLPDGVFMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O6/c1-20-14-22(2-3-24(20)28(38)33(18-34)25-4-5-26(36)30-27(25)37)32-12-8-21(9-13-32)15-31-16-29(17-31)10-6-23(7-11-29)39-19-35/h2-3,14,18-19,21,23,25H,4-13,15-17H2,1H3,(H,30,36,37).

What are the key properties of [2-[[1-[4-[(2,6-dioxopiperidin-3-yl)-formylcarbamoyl]-3-methylphenyl]piperidin-4-yl]methyl]-2-azaspiro[3.5]nonan-7-yl] formate?

[2-[[1-[4-[(2,6-dioxopiperidin-3-yl)-formylcarbamoyl]-3-methylphenyl]piperidin-4-yl]methyl]-2-azaspiro[3.5]nonan-7-yl] formate has a molecular weight of 538.65 g/mol, XLogP of 2.03, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[1-[4-[(2,6-dioxopiperidin-3-yl)-formylcarbamoyl]-3-methylphenyl]piperidin-4-yl]methyl]-2-azaspiro[3.5]nonan-7-yl] formate is sourced from PubChem (CID 176695445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).