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

C49H55FN8O6 — CID 171503096

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

4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]-N-[3-fluoro-5-[[[1-[(1R)-1-naphthalen-1-ylethyl]piperidine-4-carbonyl]amino]methyl]phenyl]piperazine-1-carboxamide (PubChem CID 171503096) has the molecular formula C49H55FN8O6 and a molecular weight of 871.03 g/mol. Its IUPAC name is 4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]-N-[3-fluoro-5-[[[1-[(1R)-1-naphthalen-1-ylethyl]piperidine-4-carbonyl]amino]methyl]phenyl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]-N-[3-fluoro-5-[[[1-[(1R)-1-naphthalen-1-ylethyl]piperidine-4-carbonyl]amino]methyl]phenyl]piperazine-1-carboxamide
• PubChem CID: 171503096
• Molecular Formula: C49H55FN8O6
• Molecular Weight: 871.03 g/mol
• Exact Mass: 870.42
• IUPAC Name: 4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]-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(CC4CCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)c2)CC1
• InChI: InChI=1S/C49H55FN8O6/c1-31(39-8-4-6-34-5-2-3-7-40(34)39)55-19-15-35(16-20-55)45(60)51-29-33-25-36(50)27-37(26-33)52-49(64)57-23-21-54(22-24-57)30-32-13-17-56(18-14-32)38-9-10-41-42(28-38)48(63)58(47(41)62)43-11-12-44(59)53-46(43)61/h2-10,25-28,31-32,35,43H,11-24,29-30H2,1H3,(H,51,60)(H,52,64)(H,53,59,61)/t31-,43?/m1/s1
• InChIKey: OQLVEQVQQMWMAS-RJWAICDJSA-N
• XLogP: 5.54
• TPSA: 154.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	871.03
LogP ≤ 5	5.54
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-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]-N-[3-fluoro-5-[[[1-[(1R)-1-naphthalen-1-ylethyl]piperidine-4-carbonyl]amino]methyl]phenyl]piperazine-1-carboxamide?

The IUPAC name of 4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]-N-[3-fluoro-5-[[[1-[(1R)-1-naphthalen-1-ylethyl]piperidine-4-carbonyl]amino]methyl]phenyl]piperazine-1-carboxamide (CID 171503096) is 4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]-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-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]-N-[3-fluoro-5-[[[1-[(1R)-1-naphthalen-1-ylethyl]piperidine-4-carbonyl]amino]methyl]phenyl]piperazine-1-carboxamide?

The canonical SMILES for 4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]-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(CC4CCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)c2)CC1.

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

The InChIKey is OQLVEQVQQMWMAS-RJWAICDJSA-N. The full InChI is InChI=1S/C49H55FN8O6/c1-31(39-8-4-6-34-5-2-3-7-40(34)39)55-19-15-35(16-20-55)45(60)51-29-33-25-36(50)27-37(26-33)52-49(64)57-23-21-54(22-24-57)30-32-13-17-56(18-14-32)38-9-10-41-42(28-38)48(63)58(47(41)62)43-11-12-44(59)53-46(43)61/h2-10,25-28,31-32,35,43H,11-24,29-30H2,1H3,(H,51,60)(H,52,64)(H,53,59,61)/t31-,43?/m1/s1.

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

4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]-N-[3-fluoro-5-[[[1-[(1R)-1-naphthalen-1-ylethyl]piperidine-4-carbonyl]amino]methyl]phenyl]piperazine-1-carboxamide has a molecular weight of 871.03 g/mol, XLogP of 5.54, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]-N-[3-fluoro-5-[[[1-[(1R)-1-naphthalen-1-ylethyl]piperidine-4-carbonyl]amino]methyl]phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 171503096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).