tert-butyl 4-[3-[(2S)-4-[[(2R)-1,4-dioxan-2-yl]methyl]-2-ethyl-2-methylpiperazin-1-yl]-4-iodo-5-methylpyrazol-1-yl]piperidine-1-carboxylate

C26H44IN5O4 — CID 167266322

About tert-butyl 4-[3-[(2S)-4-[[(2R)-1,4-dioxan-2-yl]methyl]-2-ethyl-2-methylpiperazin-1-yl]-4-iodo-5-methylpyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[3-[(2S)-4-[[(2R)-1,4-dioxan-2-yl]methyl]-2-ethyl-2-methylpiperazin-1-yl]-4-iodo-5-methylpyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 167266322) has the molecular formula C26H44IN5O4 and a molecular weight of 617.57 g/mol. Its IUPAC name is tert-butyl 4-[3-[(2S)-4-[[(2R)-1,4-dioxan-2-yl]methyl]-2-ethyl-2-methylpiperazin-1-yl]-4-iodo-5-methylpyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[(2S)-4-[[(2R)-1,4-dioxan-2-yl]methyl]-2-ethyl-2-methylpiperazin-1-yl]-4-iodo-5-methylpyrazol-1-yl]piperidine-1-carboxylate
• PubChem CID: 167266322
• Molecular Formula: C26H44IN5O4
• Molecular Weight: 617.57 g/mol
• Exact Mass: 617.24
• IUPAC Name: tert-butyl 4-[3-[(2S)-4-[[(2R)-1,4-dioxan-2-yl]methyl]-2-ethyl-2-methylpiperazin-1-yl]-4-iodo-5-methylpyrazol-1-yl]piperidine-1-carboxylate
• SMILES: CC[C@@]1(C)CN(C[C@@H]2COCCO2)CCN1c1nn(C2CCN(C(=O)OC(C)(C)C)CC2)c(C)c1I
• InChI: InChI=1S/C26H44IN5O4/c1-7-26(6)18-29(16-21-17-34-14-15-35-21)12-13-31(26)23-22(27)19(2)32(28-23)20-8-10-30(11-9-20)24(33)36-25(3,4)5/h20-21H,7-18H2,1-6H3/t21-,26+/m1/s1
• InChIKey: JOQZBSCNKYUSOV-RLWLMLJZSA-N
• XLogP: 4.07
• TPSA: 72.30 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.57
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[(2S)-4-[[(2R)-1,4-dioxan-2-yl]methyl]-2-ethyl-2-methylpiperazin-1-yl]-4-iodo-5-methylpyrazol-1-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[3-[(2S)-4-[[(2R)-1,4-dioxan-2-yl]methyl]-2-ethyl-2-methylpiperazin-1-yl]-4-iodo-5-methylpyrazol-1-yl]piperidine-1-carboxylate (CID 167266322) is tert-butyl 4-[3-[(2S)-4-[[(2R)-1,4-dioxan-2-yl]methyl]-2-ethyl-2-methylpiperazin-1-yl]-4-iodo-5-methylpyrazol-1-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[3-[(2S)-4-[[(2R)-1,4-dioxan-2-yl]methyl]-2-ethyl-2-methylpiperazin-1-yl]-4-iodo-5-methylpyrazol-1-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[3-[(2S)-4-[[(2R)-1,4-dioxan-2-yl]methyl]-2-ethyl-2-methylpiperazin-1-yl]-4-iodo-5-methylpyrazol-1-yl]piperidine-1-carboxylate is CC[C@@]1(C)CN(C[C@@H]2COCCO2)CCN1c1nn(C2CCN(C(=O)OC(C)(C)C)CC2)c(C)c1I.

What is the InChIKey of tert-butyl 4-[3-[(2S)-4-[[(2R)-1,4-dioxan-2-yl]methyl]-2-ethyl-2-methylpiperazin-1-yl]-4-iodo-5-methylpyrazol-1-yl]piperidine-1-carboxylate?

The InChIKey is JOQZBSCNKYUSOV-RLWLMLJZSA-N. The full InChI is InChI=1S/C26H44IN5O4/c1-7-26(6)18-29(16-21-17-34-14-15-35-21)12-13-31(26)23-22(27)19(2)32(28-23)20-8-10-30(11-9-20)24(33)36-25(3,4)5/h20-21H,7-18H2,1-6H3/t21-,26+/m1/s1.

What are the key properties of tert-butyl 4-[3-[(2S)-4-[[(2R)-1,4-dioxan-2-yl]methyl]-2-ethyl-2-methylpiperazin-1-yl]-4-iodo-5-methylpyrazol-1-yl]piperidine-1-carboxylate?

tert-butyl 4-[3-[(2S)-4-[[(2R)-1,4-dioxan-2-yl]methyl]-2-ethyl-2-methylpiperazin-1-yl]-4-iodo-5-methylpyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 617.57 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[(2S)-4-[[(2R)-1,4-dioxan-2-yl]methyl]-2-ethyl-2-methylpiperazin-1-yl]-4-iodo-5-methylpyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 167266322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).