N-[3-[(8-cyano-2-oxo-1H-quinolin-5-yl)oxy]-2,2,4,4-tetramethylcyclobutyl]-4-[(3S)-3-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]-3-fluoropyrrolidin-1-yl]benzamide

C47H51FN8O6 — CID 171564555

About N-[3-[(8-cyano-2-oxo-1H-quinolin-5-yl)oxy]-2,2,4,4-tetramethylcyclobutyl]-4-[(3S)-3-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]-3-fluoropyrrolidin-1-yl]benzamide

N-[3-[(8-cyano-2-oxo-1H-quinolin-5-yl)oxy]-2,2,4,4-tetramethylcyclobutyl]-4-[(3S)-3-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]-3-fluoropyrrolidin-1-yl]benzamide (PubChem CID 171564555) has the molecular formula C47H51FN8O6 and a molecular weight of 842.97 g/mol. Its IUPAC name is N-[3-[(8-cyano-2-oxo-1H-quinolin-5-yl)oxy]-2,2,4,4-tetramethylcyclobutyl]-4-[(3S)-3-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]-3-fluoropyrrolidin-1-yl]benzamide.

Molecular Properties

• Compound Name: N-[3-[(8-cyano-2-oxo-1H-quinolin-5-yl)oxy]-2,2,4,4-tetramethylcyclobutyl]-4-[(3S)-3-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]-3-fluoropyrrolidin-1-yl]benzamide
• PubChem CID: 171564555
• Molecular Formula: C47H51FN8O6
• Molecular Weight: 842.97 g/mol
• Exact Mass: 842.39
• IUPAC Name: N-[3-[(8-cyano-2-oxo-1H-quinolin-5-yl)oxy]-2,2,4,4-tetramethylcyclobutyl]-4-[(3S)-3-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]-3-fluoropyrrolidin-1-yl]benzamide
• SMILES: CC1(C)C(NC(=O)c2ccc(N3CC[C@](F)(CN4CCN(c5ccc6c(c5)CN([C@H]5CCC(=O)NC5=O)C6=O)CC4)C3)cc2)C(C)(C)C1Oc1ccc(C#N)c2[nH]c(=O)ccc12
• InChI: InChI=1S/C47H51FN8O6/c1-45(2)43(46(3,4)44(45)62-36-14-7-29(24-49)39-34(36)12-15-37(57)50-39)52-40(59)28-5-8-31(9-6-28)55-18-17-47(48,27-55)26-53-19-21-54(22-20-53)32-10-11-33-30(23-32)25-56(42(33)61)35-13-16-38(58)51-41(35)60/h5-12,14-15,23,35,43-44H,13,16-22,25-27H2,1-4H3,(H,50,57)(H,52,59)(H,51,58,60)/t35-,43?,44?,47-/m0/s1
• InChIKey: GYKNUVHPATYFLD-RRNBYZHFSA-N
• XLogP: 4.51
• TPSA: 171.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	842.97
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[(8-cyano-2-oxo-1H-quinolin-5-yl)oxy]-2,2,4,4-tetramethylcyclobutyl]-4-[(3S)-3-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]-3-fluoropyrrolidin-1-yl]benzamide?

The IUPAC name of N-[3-[(8-cyano-2-oxo-1H-quinolin-5-yl)oxy]-2,2,4,4-tetramethylcyclobutyl]-4-[(3S)-3-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]-3-fluoropyrrolidin-1-yl]benzamide (CID 171564555) is N-[3-[(8-cyano-2-oxo-1H-quinolin-5-yl)oxy]-2,2,4,4-tetramethylcyclobutyl]-4-[(3S)-3-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]-3-fluoropyrrolidin-1-yl]benzamide.

What is the SMILES notation for N-[3-[(8-cyano-2-oxo-1H-quinolin-5-yl)oxy]-2,2,4,4-tetramethylcyclobutyl]-4-[(3S)-3-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]-3-fluoropyrrolidin-1-yl]benzamide?

The canonical SMILES for N-[3-[(8-cyano-2-oxo-1H-quinolin-5-yl)oxy]-2,2,4,4-tetramethylcyclobutyl]-4-[(3S)-3-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]-3-fluoropyrrolidin-1-yl]benzamide is CC1(C)C(NC(=O)c2ccc(N3CC[C@](F)(CN4CCN(c5ccc6c(c5)CN([C@H]5CCC(=O)NC5=O)C6=O)CC4)C3)cc2)C(C)(C)C1Oc1ccc(C#N)c2[nH]c(=O)ccc12.

What is the InChIKey of N-[3-[(8-cyano-2-oxo-1H-quinolin-5-yl)oxy]-2,2,4,4-tetramethylcyclobutyl]-4-[(3S)-3-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]-3-fluoropyrrolidin-1-yl]benzamide?

The InChIKey is GYKNUVHPATYFLD-RRNBYZHFSA-N. The full InChI is InChI=1S/C47H51FN8O6/c1-45(2)43(46(3,4)44(45)62-36-14-7-29(24-49)39-34(36)12-15-37(57)50-39)52-40(59)28-5-8-31(9-6-28)55-18-17-47(48,27-55)26-53-19-21-54(22-20-53)32-10-11-33-30(23-32)25-56(42(33)61)35-13-16-38(58)51-41(35)60/h5-12,14-15,23,35,43-44H,13,16-22,25-27H2,1-4H3,(H,50,57)(H,52,59)(H,51,58,60)/t35-,43?,44?,47-/m0/s1.

What are the key properties of N-[3-[(8-cyano-2-oxo-1H-quinolin-5-yl)oxy]-2,2,4,4-tetramethylcyclobutyl]-4-[(3S)-3-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]-3-fluoropyrrolidin-1-yl]benzamide?

N-[3-[(8-cyano-2-oxo-1H-quinolin-5-yl)oxy]-2,2,4,4-tetramethylcyclobutyl]-4-[(3S)-3-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]-3-fluoropyrrolidin-1-yl]benzamide has a molecular weight of 842.97 g/mol, XLogP of 4.51, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(8-cyano-2-oxo-1H-quinolin-5-yl)oxy]-2,2,4,4-tetramethylcyclobutyl]-4-[(3S)-3-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]-3-fluoropyrrolidin-1-yl]benzamide is sourced from PubChem (CID 171564555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).