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

C27H36FN5O4 — CID 178161127

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

ethyl 4-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]methyl]-4-fluoropiperidine-1-carboxylate (PubChem CID 178161127) has the molecular formula C27H36FN5O4 and a molecular weight of 513.61 g/mol. Its IUPAC name is ethyl 4-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]methyl]-4-fluoropiperidine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]methyl]-4-fluoropiperidine-1-carboxylate
• PubChem CID: 178161127
• Molecular Formula: C27H36FN5O4
• Molecular Weight: 513.61 g/mol
• Exact Mass: 513.28
• IUPAC Name: ethyl 4-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]methyl]-4-fluoropiperidine-1-carboxylate
• SMILES: CCOC(=O)N1CCC(F)(CC2CCN(c3ccc4c(C5CCC(=O)NC5=O)nn(C)c4c3)CC2)CC1
• InChI: InChI=1S/C27H36FN5O4/c1-3-37-26(36)33-14-10-27(28,11-15-33)17-18-8-12-32(13-9-18)19-4-5-20-22(16-19)31(2)30-24(20)21-6-7-23(34)29-25(21)35/h4-5,16,18,21H,3,6-15,17H2,1-2H3,(H,29,34,35)
• InChIKey: SYQVUMLZNSCBBG-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 96.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.61
LogP ≤ 5	3.66
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 ethyl 4-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]methyl]-4-fluoropiperidine-1-carboxylate?

The IUPAC name of ethyl 4-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]methyl]-4-fluoropiperidine-1-carboxylate (CID 178161127) is ethyl 4-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]methyl]-4-fluoropiperidine-1-carboxylate.

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

The canonical SMILES for ethyl 4-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]methyl]-4-fluoropiperidine-1-carboxylate is CCOC(=O)N1CCC(F)(CC2CCN(c3ccc4c(C5CCC(=O)NC5=O)nn(C)c4c3)CC2)CC1.

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

The InChIKey is SYQVUMLZNSCBBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36FN5O4/c1-3-37-26(36)33-14-10-27(28,11-15-33)17-18-8-12-32(13-9-18)19-4-5-20-22(16-19)31(2)30-24(20)21-6-7-23(34)29-25(21)35/h4-5,16,18,21H,3,6-15,17H2,1-2H3,(H,29,34,35).

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

ethyl 4-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]methyl]-4-fluoropiperidine-1-carboxylate has a molecular weight of 513.61 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]methyl]-4-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 178161127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).