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

C28H39N5O4 — CID 178160908

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

ethyl (2R,4S)-4-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]methyl]-2-methylpiperidine-1-carboxylate (PubChem CID 178160908) has the molecular formula C28H39N5O4 and a molecular weight of 509.65 g/mol. Its IUPAC name is ethyl (2R,4S)-4-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]methyl]-2-methylpiperidine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl (2R,4S)-4-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]methyl]-2-methylpiperidine-1-carboxylate
• PubChem CID: 178160908
• Molecular Formula: C28H39N5O4
• Molecular Weight: 509.65 g/mol
• Exact Mass: 509.30
• IUPAC Name: ethyl (2R,4S)-4-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]methyl]-2-methylpiperidine-1-carboxylate
• SMILES: CCOC(=O)N1CC[C@H](CC2CCN(c3ccc4c(C5CCC(=O)NC5=O)nn(C)c4c3)CC2)C[C@H]1C
• InChI: InChI=1S/C28H39N5O4/c1-4-37-28(36)33-14-11-20(15-18(33)2)16-19-9-12-32(13-10-19)21-5-6-22-24(17-21)31(3)30-26(22)23-7-8-25(34)29-27(23)35/h5-6,17-20,23H,4,7-16H2,1-3H3,(H,29,34,35)/t18-,20+,23?/m1/s1
• InChIKey: URKQBYJSLFBQBY-KPNPHKMBSA-N
• XLogP: 3.96
• 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	509.65
LogP ≤ 5	3.96
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 (2R,4S)-4-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]methyl]-2-methylpiperidine-1-carboxylate?

The IUPAC name of ethyl (2R,4S)-4-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]methyl]-2-methylpiperidine-1-carboxylate (CID 178160908) is ethyl (2R,4S)-4-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]methyl]-2-methylpiperidine-1-carboxylate.

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

The canonical SMILES for ethyl (2R,4S)-4-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]methyl]-2-methylpiperidine-1-carboxylate is CCOC(=O)N1CC[C@H](CC2CCN(c3ccc4c(C5CCC(=O)NC5=O)nn(C)c4c3)CC2)C[C@H]1C.

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

The InChIKey is URKQBYJSLFBQBY-KPNPHKMBSA-N. The full InChI is InChI=1S/C28H39N5O4/c1-4-37-28(36)33-14-11-20(15-18(33)2)16-19-9-12-32(13-10-19)21-5-6-22-24(17-21)31(3)30-26(22)23-7-8-25(34)29-27(23)35/h5-6,17-20,23H,4,7-16H2,1-3H3,(H,29,34,35)/t18-,20+,23?/m1/s1.

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

ethyl (2R,4S)-4-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]methyl]-2-methylpiperidine-1-carboxylate has a molecular weight of 509.65 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R,4S)-4-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]methyl]-2-methylpiperidine-1-carboxylate is sourced from PubChem (CID 178160908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).