ethyl 4-[[1-[3-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-methylindazol-6-yl]piperidin-4-yl]methyl]piperidine-1-carboxylate

C27H36FN5O4 — CID 178160788

About ethyl 4-[[1-[3-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-methylindazol-6-yl]piperidin-4-yl]methyl]piperidine-1-carboxylate

ethyl 4-[[1-[3-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-methylindazol-6-yl]piperidin-4-yl]methyl]piperidine-1-carboxylate (PubChem CID 178160788) 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)-7-fluoro-1-methylindazol-6-yl]piperidin-4-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[[1-[3-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-methylindazol-6-yl]piperidin-4-yl]methyl]piperidine-1-carboxylate
• PubChem CID: 178160788
• Molecular Formula: C27H36FN5O4
• Molecular Weight: 513.61 g/mol
• Exact Mass: 513.28
• IUPAC Name: ethyl 4-[[1-[3-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-methylindazol-6-yl]piperidin-4-yl]methyl]piperidine-1-carboxylate
• SMILES: CCOC(=O)N1CCC(CC2CCN(c3ccc4c(C5CCC(=O)NC5=O)nn(C)c4c3F)CC2)CC1
• InChI: InChI=1S/C27H36FN5O4/c1-3-37-27(36)33-14-10-18(11-15-33)16-17-8-12-32(13-9-17)21-6-4-19-24(30-31(2)25(19)23(21)28)20-5-7-22(34)29-26(20)35/h4,6,17-18,20H,3,5,7-16H2,1-2H3,(H,29,34,35)
• InChIKey: OFLAFGWGRMFYHC-UHFFFAOYSA-N
• XLogP: 3.71
• 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	3.71
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)-7-fluoro-1-methylindazol-6-yl]piperidin-4-yl]methyl]piperidine-1-carboxylate?

The IUPAC name of ethyl 4-[[1-[3-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-methylindazol-6-yl]piperidin-4-yl]methyl]piperidine-1-carboxylate (CID 178160788) is ethyl 4-[[1-[3-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-methylindazol-6-yl]piperidin-4-yl]methyl]piperidine-1-carboxylate.

What is the SMILES notation for ethyl 4-[[1-[3-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-methylindazol-6-yl]piperidin-4-yl]methyl]piperidine-1-carboxylate?

The canonical SMILES for ethyl 4-[[1-[3-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-methylindazol-6-yl]piperidin-4-yl]methyl]piperidine-1-carboxylate is CCOC(=O)N1CCC(CC2CCN(c3ccc4c(C5CCC(=O)NC5=O)nn(C)c4c3F)CC2)CC1.

What is the InChIKey of ethyl 4-[[1-[3-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-methylindazol-6-yl]piperidin-4-yl]methyl]piperidine-1-carboxylate?

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

What are the key properties of ethyl 4-[[1-[3-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-methylindazol-6-yl]piperidin-4-yl]methyl]piperidine-1-carboxylate?

ethyl 4-[[1-[3-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-methylindazol-6-yl]piperidin-4-yl]methyl]piperidine-1-carboxylate has a molecular weight of 513.61 g/mol, XLogP of 3.71, 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)-7-fluoro-1-methylindazol-6-yl]piperidin-4-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 178160788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).