4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl]-N-[3-fluoro-5-[[[1-[(1R)-1-naphthalen-1-ylethyl]piperidine-4-carbonyl]amino]methyl]phenyl]piperazine-1-carboxamide

C45H48FN7O7 — CID 171503112

About 4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl]-N-[3-fluoro-5-[[[1-[(1R)-1-naphthalen-1-ylethyl]piperidine-4-carbonyl]amino]methyl]phenyl]piperazine-1-carboxamide

4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl]-N-[3-fluoro-5-[[[1-[(1R)-1-naphthalen-1-ylethyl]piperidine-4-carbonyl]amino]methyl]phenyl]piperazine-1-carboxamide (PubChem CID 171503112) has the molecular formula C45H48FN7O7 and a molecular weight of 817.92 g/mol. Its IUPAC name is 4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl]-N-[3-fluoro-5-[[[1-[(1R)-1-naphthalen-1-ylethyl]piperidine-4-carbonyl]amino]methyl]phenyl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl]-N-[3-fluoro-5-[[[1-[(1R)-1-naphthalen-1-ylethyl]piperidine-4-carbonyl]amino]methyl]phenyl]piperazine-1-carboxamide
• PubChem CID: 171503112
• Molecular Formula: C45H48FN7O7
• Molecular Weight: 817.92 g/mol
• Exact Mass: 817.36
• IUPAC Name: 4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl]-N-[3-fluoro-5-[[[1-[(1R)-1-naphthalen-1-ylethyl]piperidine-4-carbonyl]amino]methyl]phenyl]piperazine-1-carboxamide
• SMILES: C[C@H](c1cccc2ccccc12)N1CCC(C(=O)NCc2cc(F)cc(NC(=O)N3CCN(CCOc4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)c2)CC1
• InChI: InChI=1S/C45H48FN7O7/c1-28(35-8-4-6-30-5-2-3-7-36(30)35)51-15-13-31(14-16-51)41(55)47-27-29-23-32(46)25-33(24-29)48-45(59)52-19-17-50(18-20-52)21-22-60-34-9-10-37-38(26-34)44(58)53(43(37)57)39-11-12-40(54)49-42(39)56/h2-10,23-26,28,31,39H,11-22,27H2,1H3,(H,47,55)(H,48,59)(H,49,54,56)/t28-,39?/m1/s1
• InChIKey: PEJGDONPIAHWFM-RRZXGEHQSA-N
• XLogP: 4.70
• TPSA: 160.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	817.92
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	3
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 4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl]-N-[3-fluoro-5-[[[1-[(1R)-1-naphthalen-1-ylethyl]piperidine-4-carbonyl]amino]methyl]phenyl]piperazine-1-carboxamide?

The IUPAC name of 4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl]-N-[3-fluoro-5-[[[1-[(1R)-1-naphthalen-1-ylethyl]piperidine-4-carbonyl]amino]methyl]phenyl]piperazine-1-carboxamide (CID 171503112) is 4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl]-N-[3-fluoro-5-[[[1-[(1R)-1-naphthalen-1-ylethyl]piperidine-4-carbonyl]amino]methyl]phenyl]piperazine-1-carboxamide.

What is the SMILES notation for 4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl]-N-[3-fluoro-5-[[[1-[(1R)-1-naphthalen-1-ylethyl]piperidine-4-carbonyl]amino]methyl]phenyl]piperazine-1-carboxamide?

The canonical SMILES for 4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl]-N-[3-fluoro-5-[[[1-[(1R)-1-naphthalen-1-ylethyl]piperidine-4-carbonyl]amino]methyl]phenyl]piperazine-1-carboxamide is C[C@H](c1cccc2ccccc12)N1CCC(C(=O)NCc2cc(F)cc(NC(=O)N3CCN(CCOc4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)c2)CC1.

What is the InChIKey of 4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl]-N-[3-fluoro-5-[[[1-[(1R)-1-naphthalen-1-ylethyl]piperidine-4-carbonyl]amino]methyl]phenyl]piperazine-1-carboxamide?

The InChIKey is PEJGDONPIAHWFM-RRZXGEHQSA-N. The full InChI is InChI=1S/C45H48FN7O7/c1-28(35-8-4-6-30-5-2-3-7-36(30)35)51-15-13-31(14-16-51)41(55)47-27-29-23-32(46)25-33(24-29)48-45(59)52-19-17-50(18-20-52)21-22-60-34-9-10-37-38(26-34)44(58)53(43(37)57)39-11-12-40(54)49-42(39)56/h2-10,23-26,28,31,39H,11-22,27H2,1H3,(H,47,55)(H,48,59)(H,49,54,56)/t28-,39?/m1/s1.

What are the key properties of 4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl]-N-[3-fluoro-5-[[[1-[(1R)-1-naphthalen-1-ylethyl]piperidine-4-carbonyl]amino]methyl]phenyl]piperazine-1-carboxamide?

4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl]-N-[3-fluoro-5-[[[1-[(1R)-1-naphthalen-1-ylethyl]piperidine-4-carbonyl]amino]methyl]phenyl]piperazine-1-carboxamide has a molecular weight of 817.92 g/mol, XLogP of 4.70, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl]-N-[3-fluoro-5-[[[1-[(1R)-1-naphthalen-1-ylethyl]piperidine-4-carbonyl]amino]methyl]phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 171503112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).