N-tert-butyl-4-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]pyrazol-1-yl]piperidine-1-carboxamide

C27H33N7O5 — CID 139535493

About N-tert-butyl-4-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]pyrazol-1-yl]piperidine-1-carboxamide

N-tert-butyl-4-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]pyrazol-1-yl]piperidine-1-carboxamide (PubChem CID 139535493) has the molecular formula C27H33N7O5 and a molecular weight of 535.61 g/mol. Its IUPAC name is N-tert-butyl-4-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]pyrazol-1-yl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: N-tert-butyl-4-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]pyrazol-1-yl]piperidine-1-carboxamide
• PubChem CID: 139535493
• Molecular Formula: C27H33N7O5
• Molecular Weight: 535.61 g/mol
• Exact Mass: 535.25
• IUPAC Name: N-tert-butyl-4-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]pyrazol-1-yl]piperidine-1-carboxamide
• SMILES: CC(C)(C)NC(=O)N1CCC(n2cc(CNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cn2)CC1
• InChI: InChI=1S/C27H33N7O5/c1-27(2,3)31-26(39)32-11-9-17(10-12-32)33-15-16(14-29-33)13-28-19-6-4-5-18-22(19)25(38)34(24(18)37)20-7-8-21(35)30-23(20)36/h4-6,14-15,17,20,28H,7-13H2,1-3H3,(H,31,39)(H,30,35,36)
• InChIKey: HAEQUBXDCZIPRI-UHFFFAOYSA-N
• XLogP: 2.04
• TPSA: 145.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.61
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]pyrazol-1-yl]piperidine-1-carboxamide?

The IUPAC name of N-tert-butyl-4-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]pyrazol-1-yl]piperidine-1-carboxamide (CID 139535493) is N-tert-butyl-4-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]pyrazol-1-yl]piperidine-1-carboxamide.

What is the SMILES notation for N-tert-butyl-4-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]pyrazol-1-yl]piperidine-1-carboxamide?

The canonical SMILES for N-tert-butyl-4-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]pyrazol-1-yl]piperidine-1-carboxamide is CC(C)(C)NC(=O)N1CCC(n2cc(CNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cn2)CC1.

What is the InChIKey of N-tert-butyl-4-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]pyrazol-1-yl]piperidine-1-carboxamide?

The InChIKey is HAEQUBXDCZIPRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O5/c1-27(2,3)31-26(39)32-11-9-17(10-12-32)33-15-16(14-29-33)13-28-19-6-4-5-18-22(19)25(38)34(24(18)37)20-7-8-21(35)30-23(20)36/h4-6,14-15,17,20,28H,7-13H2,1-3H3,(H,31,39)(H,30,35,36).

What are the key properties of N-tert-butyl-4-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]pyrazol-1-yl]piperidine-1-carboxamide?

N-tert-butyl-4-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]pyrazol-1-yl]piperidine-1-carboxamide has a molecular weight of 535.61 g/mol, XLogP of 2.04, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-4-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]pyrazol-1-yl]piperidine-1-carboxamide is sourced from PubChem (CID 139535493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).