[4-[[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-1-yl]methyl]cyclohexyl] 4-aminopiperidine-1-carboxylate

C31H44N6O4 — CID 172590171

About [4-[[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-1-yl]methyl]cyclohexyl] 4-aminopiperidine-1-carboxylate

[4-[[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-1-yl]methyl]cyclohexyl] 4-aminopiperidine-1-carboxylate (PubChem CID 172590171) has the molecular formula C31H44N6O4 and a molecular weight of 564.73 g/mol. Its IUPAC name is [4-[[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-1-yl]methyl]cyclohexyl] 4-aminopiperidine-1-carboxylate.

Molecular Properties

• Compound Name: [4-[[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-1-yl]methyl]cyclohexyl] 4-aminopiperidine-1-carboxylate
• PubChem CID: 172590171
• Molecular Formula: C31H44N6O4
• Molecular Weight: 564.73 g/mol
• Exact Mass: 564.34
• IUPAC Name: [4-[[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-1-yl]methyl]cyclohexyl] 4-aminopiperidine-1-carboxylate
• SMILES: Cn1nc(C2CCC(=O)NC2=O)c2ccc(C3CCN(CC4CCC(OC(=O)N5CCC(N)CC5)CC4)CC3)cc21
• InChI: InChI=1S/C31H44N6O4/c1-35-27-18-22(4-7-25(27)29(34-35)26-8-9-28(38)33-30(26)39)21-10-14-36(15-11-21)19-20-2-5-24(6-3-20)41-31(40)37-16-12-23(32)13-17-37/h4,7,18,20-21,23-24,26H,2-3,5-6,8-17,19,32H2,1H3,(H,33,38,39)
• InChIKey: ALNPMOHGYPEKIQ-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 122.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.73
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-1-yl]methyl]cyclohexyl] 4-aminopiperidine-1-carboxylate?

The IUPAC name of [4-[[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-1-yl]methyl]cyclohexyl] 4-aminopiperidine-1-carboxylate (CID 172590171) is [4-[[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-1-yl]methyl]cyclohexyl] 4-aminopiperidine-1-carboxylate.

What is the SMILES notation for [4-[[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-1-yl]methyl]cyclohexyl] 4-aminopiperidine-1-carboxylate?

The canonical SMILES for [4-[[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-1-yl]methyl]cyclohexyl] 4-aminopiperidine-1-carboxylate is Cn1nc(C2CCC(=O)NC2=O)c2ccc(C3CCN(CC4CCC(OC(=O)N5CCC(N)CC5)CC4)CC3)cc21.

What is the InChIKey of [4-[[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-1-yl]methyl]cyclohexyl] 4-aminopiperidine-1-carboxylate?

The InChIKey is ALNPMOHGYPEKIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N6O4/c1-35-27-18-22(4-7-25(27)29(34-35)26-8-9-28(38)33-30(26)39)21-10-14-36(15-11-21)19-20-2-5-24(6-3-20)41-31(40)37-16-12-23(32)13-17-37/h4,7,18,20-21,23-24,26H,2-3,5-6,8-17,19,32H2,1H3,(H,33,38,39).

What are the key properties of [4-[[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-1-yl]methyl]cyclohexyl] 4-aminopiperidine-1-carboxylate?

[4-[[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-1-yl]methyl]cyclohexyl] 4-aminopiperidine-1-carboxylate has a molecular weight of 564.73 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-1-yl]methyl]cyclohexyl] 4-aminopiperidine-1-carboxylate is sourced from PubChem (CID 172590171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).