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

C49H57FN8O6 — CID 171564794

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

N-[(5R)-5-[(8-cyano-2-oxo-1H-quinolin-5-yl)oxy]-4,4-dimethylheptan-3-yl]-4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4-fluoropiperidin-4-yl]methyl]piperazin-1-yl]benzamide (PubChem CID 171564794) has the molecular formula C49H57FN8O6 and a molecular weight of 873.04 g/mol. Its IUPAC name is N-[(5R)-5-[(8-cyano-2-oxo-1H-quinolin-5-yl)oxy]-4,4-dimethylheptan-3-yl]-4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4-fluoropiperidin-4-yl]methyl]piperazin-1-yl]benzamide.

Molecular Properties

• Compound Name: N-[(5R)-5-[(8-cyano-2-oxo-1H-quinolin-5-yl)oxy]-4,4-dimethylheptan-3-yl]-4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4-fluoropiperidin-4-yl]methyl]piperazin-1-yl]benzamide
• PubChem CID: 171564794
• Molecular Formula: C49H57FN8O6
• Molecular Weight: 873.04 g/mol
• Exact Mass: 872.44
• IUPAC Name: N-[(5R)-5-[(8-cyano-2-oxo-1H-quinolin-5-yl)oxy]-4,4-dimethylheptan-3-yl]-4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4-fluoropiperidin-4-yl]methyl]piperazin-1-yl]benzamide
• SMILES: CCC(NC(=O)c1ccc(N2CCN(CC3(F)CCN(c4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)CC3)CC2)cc1)C(C)(C)[C@@H](CC)Oc1ccc(C#N)c2[nH]c(=O)ccc12
• InChI: InChI=1S/C49H57FN8O6/c1-5-40(48(3,4)41(6-2)64-39-16-9-32(28-51)44-37(39)14-17-42(59)53-44)52-45(61)31-7-10-34(11-8-31)57-25-23-55(24-26-57)30-49(50)19-21-56(22-20-49)35-12-13-36-33(27-35)29-58(47(36)63)38-15-18-43(60)54-46(38)62/h7-14,16-17,27,38,40-41H,5-6,15,18-26,29-30H2,1-4H3,(H,52,61)(H,53,59)(H,54,60,62)/t38?,40?,41-/m1/s1
• InChIKey: PRNKIGIAZXMDFS-UKLUHHAESA-N
• XLogP: 5.68
• TPSA: 171.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	873.04
LogP ≤ 5	5.68
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-[(5R)-5-[(8-cyano-2-oxo-1H-quinolin-5-yl)oxy]-4,4-dimethylheptan-3-yl]-4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4-fluoropiperidin-4-yl]methyl]piperazin-1-yl]benzamide?

The IUPAC name of N-[(5R)-5-[(8-cyano-2-oxo-1H-quinolin-5-yl)oxy]-4,4-dimethylheptan-3-yl]-4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4-fluoropiperidin-4-yl]methyl]piperazin-1-yl]benzamide (CID 171564794) is N-[(5R)-5-[(8-cyano-2-oxo-1H-quinolin-5-yl)oxy]-4,4-dimethylheptan-3-yl]-4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4-fluoropiperidin-4-yl]methyl]piperazin-1-yl]benzamide.

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

The canonical SMILES for N-[(5R)-5-[(8-cyano-2-oxo-1H-quinolin-5-yl)oxy]-4,4-dimethylheptan-3-yl]-4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4-fluoropiperidin-4-yl]methyl]piperazin-1-yl]benzamide is CCC(NC(=O)c1ccc(N2CCN(CC3(F)CCN(c4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)CC3)CC2)cc1)C(C)(C)[C@@H](CC)Oc1ccc(C#N)c2[nH]c(=O)ccc12.

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

The InChIKey is PRNKIGIAZXMDFS-UKLUHHAESA-N. The full InChI is InChI=1S/C49H57FN8O6/c1-5-40(48(3,4)41(6-2)64-39-16-9-32(28-51)44-37(39)14-17-42(59)53-44)52-45(61)31-7-10-34(11-8-31)57-25-23-55(24-26-57)30-49(50)19-21-56(22-20-49)35-12-13-36-33(27-35)29-58(47(36)63)38-15-18-43(60)54-46(38)62/h7-14,16-17,27,38,40-41H,5-6,15,18-26,29-30H2,1-4H3,(H,52,61)(H,53,59)(H,54,60,62)/t38?,40?,41-/m1/s1.

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

N-[(5R)-5-[(8-cyano-2-oxo-1H-quinolin-5-yl)oxy]-4,4-dimethylheptan-3-yl]-4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4-fluoropiperidin-4-yl]methyl]piperazin-1-yl]benzamide has a molecular weight of 873.04 g/mol, XLogP of 5.68, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5R)-5-[(8-cyano-2-oxo-1H-quinolin-5-yl)oxy]-4,4-dimethylheptan-3-yl]-4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4-fluoropiperidin-4-yl]methyl]piperazin-1-yl]benzamide is sourced from PubChem (CID 171564794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).