tert-butyl (3S)-4-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperidin-4-yl]methyl]-3-(hydroxymethyl)piperazine-1-carboxylate

C29H42N6O5 — CID 170617028

About tert-butyl (3S)-4-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperidin-4-yl]methyl]-3-(hydroxymethyl)piperazine-1-carboxylate

tert-butyl (3S)-4-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperidin-4-yl]methyl]-3-(hydroxymethyl)piperazine-1-carboxylate (PubChem CID 170617028) has the molecular formula C29H42N6O5 and a molecular weight of 554.69 g/mol. Its IUPAC name is tert-butyl (3S)-4-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperidin-4-yl]methyl]-3-(hydroxymethyl)piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-4-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperidin-4-yl]methyl]-3-(hydroxymethyl)piperazine-1-carboxylate
• PubChem CID: 170617028
• Molecular Formula: C29H42N6O5
• Molecular Weight: 554.69 g/mol
• Exact Mass: 554.32
• IUPAC Name: tert-butyl (3S)-4-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperidin-4-yl]methyl]-3-(hydroxymethyl)piperazine-1-carboxylate
• SMILES: Cn1nc(C2CCC(=O)NC2=O)c2cccc(N3CCC(CN4CCN(C(=O)OC(C)(C)C)C[C@H]4CO)CC3)c21
• InChI: InChI=1S/C29H42N6O5/c1-29(2,3)40-28(39)35-15-14-34(20(17-35)18-36)16-19-10-12-33(13-11-19)23-7-5-6-21-25(31-32(4)26(21)23)22-8-9-24(37)30-27(22)38/h5-7,19-20,22,36H,8-18H2,1-4H3,(H,30,37,38)/t20-,22?/m0/s1
• InChIKey: RTYORERJGWTDED-AIBWNMTMSA-N
• XLogP: 2.22
• TPSA: 120.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.69
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperidin-4-yl]methyl]-3-(hydroxymethyl)piperazine-1-carboxylate?

The IUPAC name of tert-butyl (3S)-4-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperidin-4-yl]methyl]-3-(hydroxymethyl)piperazine-1-carboxylate (CID 170617028) is tert-butyl (3S)-4-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperidin-4-yl]methyl]-3-(hydroxymethyl)piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S)-4-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperidin-4-yl]methyl]-3-(hydroxymethyl)piperazine-1-carboxylate?

The canonical SMILES for tert-butyl (3S)-4-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperidin-4-yl]methyl]-3-(hydroxymethyl)piperazine-1-carboxylate is Cn1nc(C2CCC(=O)NC2=O)c2cccc(N3CCC(CN4CCN(C(=O)OC(C)(C)C)C[C@H]4CO)CC3)c21.

What is the InChIKey of tert-butyl (3S)-4-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperidin-4-yl]methyl]-3-(hydroxymethyl)piperazine-1-carboxylate?

The InChIKey is RTYORERJGWTDED-AIBWNMTMSA-N. The full InChI is InChI=1S/C29H42N6O5/c1-29(2,3)40-28(39)35-15-14-34(20(17-35)18-36)16-19-10-12-33(13-11-19)23-7-5-6-21-25(31-32(4)26(21)23)22-8-9-24(37)30-27(22)38/h5-7,19-20,22,36H,8-18H2,1-4H3,(H,30,37,38)/t20-,22?/m0/s1.

What are the key properties of tert-butyl (3S)-4-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperidin-4-yl]methyl]-3-(hydroxymethyl)piperazine-1-carboxylate?

tert-butyl (3S)-4-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperidin-4-yl]methyl]-3-(hydroxymethyl)piperazine-1-carboxylate has a molecular weight of 554.69 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-4-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperidin-4-yl]methyl]-3-(hydroxymethyl)piperazine-1-carboxylate is sourced from PubChem (CID 170617028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).