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

C47H52N8O6 — CID 171724513

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

N-[3-[(8-cyano-2-oxo-1H-quinolin-5-yl)oxy]-2,2,4,4-tetramethylcyclobutyl]-4-[(3R)-3-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]pyrrolidin-1-yl]benzamide (PubChem CID 171724513) has the molecular formula C47H52N8O6 and a molecular weight of 824.98 g/mol. Its IUPAC name is N-[3-[(8-cyano-2-oxo-1H-quinolin-5-yl)oxy]-2,2,4,4-tetramethylcyclobutyl]-4-[(3R)-3-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]pyrrolidin-1-yl]benzamide.

Molecular Properties

• Compound Name: N-[3-[(8-cyano-2-oxo-1H-quinolin-5-yl)oxy]-2,2,4,4-tetramethylcyclobutyl]-4-[(3R)-3-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]pyrrolidin-1-yl]benzamide
• PubChem CID: 171724513
• Molecular Formula: C47H52N8O6
• Molecular Weight: 824.98 g/mol
• Exact Mass: 824.40
• IUPAC Name: N-[3-[(8-cyano-2-oxo-1H-quinolin-5-yl)oxy]-2,2,4,4-tetramethylcyclobutyl]-4-[(3R)-3-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]pyrrolidin-1-yl]benzamide
• SMILES: CC1(C)C(NC(=O)c2ccc(N3CC[C@H](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/C47H52N8O6/c1-46(2)44(47(3,4)45(46)61-37-14-7-30(24-48)40-35(37)12-15-38(56)49-40)51-41(58)29-5-8-32(9-6-29)54-18-17-28(26-54)25-52-19-21-53(22-20-52)33-10-11-34-31(23-33)27-55(43(34)60)36-13-16-39(57)50-42(36)59/h5-12,14-15,23,28,36,44-45H,13,16-22,25-27H2,1-4H3,(H,49,56)(H,51,58)(H,50,57,59)/t28-,36+,44?,45?/m1/s1
• InChIKey: LZATYGMJTGSUIV-FRXKYIRMSA-N
• XLogP: 4.42
• TPSA: 171.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	824.98
LogP ≤ 5	4.42
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-[(3R)-3-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]pyrrolidin-1-yl]benzamide?

The IUPAC name of N-[3-[(8-cyano-2-oxo-1H-quinolin-5-yl)oxy]-2,2,4,4-tetramethylcyclobutyl]-4-[(3R)-3-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]pyrrolidin-1-yl]benzamide (CID 171724513) is N-[3-[(8-cyano-2-oxo-1H-quinolin-5-yl)oxy]-2,2,4,4-tetramethylcyclobutyl]-4-[(3R)-3-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]pyrrolidin-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-[(3R)-3-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]pyrrolidin-1-yl]benzamide?

The canonical SMILES for N-[3-[(8-cyano-2-oxo-1H-quinolin-5-yl)oxy]-2,2,4,4-tetramethylcyclobutyl]-4-[(3R)-3-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]pyrrolidin-1-yl]benzamide is CC1(C)C(NC(=O)c2ccc(N3CC[C@H](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-[(3R)-3-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]pyrrolidin-1-yl]benzamide?

The InChIKey is LZATYGMJTGSUIV-FRXKYIRMSA-N. The full InChI is InChI=1S/C47H52N8O6/c1-46(2)44(47(3,4)45(46)61-37-14-7-30(24-48)40-35(37)12-15-38(56)49-40)51-41(58)29-5-8-32(9-6-29)54-18-17-28(26-54)25-52-19-21-53(22-20-52)33-10-11-34-31(23-33)27-55(43(34)60)36-13-16-39(57)50-42(36)59/h5-12,14-15,23,28,36,44-45H,13,16-22,25-27H2,1-4H3,(H,49,56)(H,51,58)(H,50,57,59)/t28-,36+,44?,45?/m1/s1.

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

N-[3-[(8-cyano-2-oxo-1H-quinolin-5-yl)oxy]-2,2,4,4-tetramethylcyclobutyl]-4-[(3R)-3-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]pyrrolidin-1-yl]benzamide has a molecular weight of 824.98 g/mol, XLogP of 4.42, 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-[(3R)-3-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]pyrrolidin-1-yl]benzamide is sourced from PubChem (CID 171724513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).