4-[1-[3-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]propyl]pyrazol-4-yl]-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-1,3-benzoxazol-5-yl]benzamide

C44H46N8O6 — CID 167508343

About 4-[1-[3-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]propyl]pyrazol-4-yl]-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-1,3-benzoxazol-5-yl]benzamide

4-[1-[3-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]propyl]pyrazol-4-yl]-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-1,3-benzoxazol-5-yl]benzamide (PubChem CID 167508343) has the molecular formula C44H46N8O6 and a molecular weight of 782.90 g/mol. Its IUPAC name is 4-[1-[3-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]propyl]pyrazol-4-yl]-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-1,3-benzoxazol-5-yl]benzamide.

Molecular Properties

• Compound Name: 4-[1-[3-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]propyl]pyrazol-4-yl]-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-1,3-benzoxazol-5-yl]benzamide
• PubChem CID: 167508343
• Molecular Formula: C44H46N8O6
• Molecular Weight: 782.90 g/mol
• Exact Mass: 782.35
• IUPAC Name: 4-[1-[3-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]propyl]pyrazol-4-yl]-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-1,3-benzoxazol-5-yl]benzamide
• SMILES: C[C@H]1CCCN1Cc1nc2cc(NC(=O)c3ccc(-c4cnn(CCCC5CCN(c6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)c4)cc3)ccc2o1
• InChI: InChI=1S/C44H46N8O6/c1-27-5-3-19-50(27)26-39-47-34-23-32(13-15-37(34)58-39)46-41(54)30-11-9-29(10-12-30)31-24-45-51(25-31)20-4-6-28-17-21-49(22-18-28)35-8-2-7-33-40(35)44(57)52(43(33)56)36-14-16-38(53)48-42(36)55/h2,7-13,15,23-25,27-28,36H,3-6,14,16-22,26H2,1H3,(H,46,54)(H,48,53,55)/t27-,36?/m0/s1
• InChIKey: UNXZBRKZFRHWHU-XLYAUNJQSA-N
• XLogP: 6.03
• TPSA: 162.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	782.90
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]propyl]pyrazol-4-yl]-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-1,3-benzoxazol-5-yl]benzamide?

The IUPAC name of 4-[1-[3-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]propyl]pyrazol-4-yl]-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-1,3-benzoxazol-5-yl]benzamide (CID 167508343) is 4-[1-[3-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]propyl]pyrazol-4-yl]-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-1,3-benzoxazol-5-yl]benzamide.

What is the SMILES notation for 4-[1-[3-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]propyl]pyrazol-4-yl]-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-1,3-benzoxazol-5-yl]benzamide?

The canonical SMILES for 4-[1-[3-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]propyl]pyrazol-4-yl]-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-1,3-benzoxazol-5-yl]benzamide is C[C@H]1CCCN1Cc1nc2cc(NC(=O)c3ccc(-c4cnn(CCCC5CCN(c6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)c4)cc3)ccc2o1.

What is the InChIKey of 4-[1-[3-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]propyl]pyrazol-4-yl]-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-1,3-benzoxazol-5-yl]benzamide?

The InChIKey is UNXZBRKZFRHWHU-XLYAUNJQSA-N. The full InChI is InChI=1S/C44H46N8O6/c1-27-5-3-19-50(27)26-39-47-34-23-32(13-15-37(34)58-39)46-41(54)30-11-9-29(10-12-30)31-24-45-51(25-31)20-4-6-28-17-21-49(22-18-28)35-8-2-7-33-40(35)44(57)52(43(33)56)36-14-16-38(53)48-42(36)55/h2,7-13,15,23-25,27-28,36H,3-6,14,16-22,26H2,1H3,(H,46,54)(H,48,53,55)/t27-,36?/m0/s1.

What are the key properties of 4-[1-[3-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]propyl]pyrazol-4-yl]-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-1,3-benzoxazol-5-yl]benzamide?

4-[1-[3-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]propyl]pyrazol-4-yl]-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-1,3-benzoxazol-5-yl]benzamide has a molecular weight of 782.90 g/mol, XLogP of 6.03, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[3-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]propyl]pyrazol-4-yl]-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-1,3-benzoxazol-5-yl]benzamide is sourced from PubChem (CID 167508343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).