2-[6-[[5-chloro-2-[4-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]phenoxy]ethoxy]ethoxymethoxy]ethoxy]piperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide

C48H53ClN8O11 — CID 176760185

About 2-[6-[[5-chloro-2-[4-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]phenoxy]ethoxy]ethoxymethoxy]ethoxy]piperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide

2-[6-[[5-chloro-2-[4-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]phenoxy]ethoxy]ethoxymethoxy]ethoxy]piperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide (PubChem CID 176760185) has the molecular formula C48H53ClN8O11 and a molecular weight of 953.45 g/mol. Its IUPAC name is 2-[6-[[5-chloro-2-[4-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]phenoxy]ethoxy]ethoxymethoxy]ethoxy]piperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide.

Molecular Properties

• Compound Name: 2-[6-[[5-chloro-2-[4-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]phenoxy]ethoxy]ethoxymethoxy]ethoxy]piperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide
• PubChem CID: 176760185
• Molecular Formula: C48H53ClN8O11
• Molecular Weight: 953.45 g/mol
• Exact Mass: 952.35
• IUPAC Name: 2-[6-[[5-chloro-2-[4-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]phenoxy]ethoxy]ethoxymethoxy]ethoxy]piperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide
• SMILES: CNC(=O)COc1cc2cc(Nc3nc(N4CCC(OCCOCOCCOCCOc5cccc(-c6ccc7c(c6)CN(C6CCC(=O)NC6=O)C7=O)c5)CC4)ncc3Cl)ccc2n(C)c1=O
• InChI: InChI=1S/C48H53ClN8O11/c1-50-43(59)28-68-41-25-32-23-34(7-9-39(32)55(2)47(41)62)52-44-38(49)26-51-48(54-44)56-14-12-35(13-15-56)66-21-19-65-29-64-17-16-63-18-20-67-36-5-3-4-30(24-36)31-6-8-37-33(22-31)27-57(46(37)61)40-10-11-42(58)53-45(40)60/h3-9,22-26,35,40H,10-21,27-29H2,1-2H3,(H,50,59)(H,51,52,54)(H,53,58,60)
• InChIKey: AOIHHKYAJISNCJ-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 214.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 21
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	953.45
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[5-chloro-2-[4-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]phenoxy]ethoxy]ethoxymethoxy]ethoxy]piperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide?

The IUPAC name of 2-[6-[[5-chloro-2-[4-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]phenoxy]ethoxy]ethoxymethoxy]ethoxy]piperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide (CID 176760185) is 2-[6-[[5-chloro-2-[4-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]phenoxy]ethoxy]ethoxymethoxy]ethoxy]piperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide.

What is the SMILES notation for 2-[6-[[5-chloro-2-[4-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]phenoxy]ethoxy]ethoxymethoxy]ethoxy]piperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide?

The canonical SMILES for 2-[6-[[5-chloro-2-[4-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]phenoxy]ethoxy]ethoxymethoxy]ethoxy]piperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide is CNC(=O)COc1cc2cc(Nc3nc(N4CCC(OCCOCOCCOCCOc5cccc(-c6ccc7c(c6)CN(C6CCC(=O)NC6=O)C7=O)c5)CC4)ncc3Cl)ccc2n(C)c1=O.

What is the InChIKey of 2-[6-[[5-chloro-2-[4-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]phenoxy]ethoxy]ethoxymethoxy]ethoxy]piperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide?

The InChIKey is AOIHHKYAJISNCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H53ClN8O11/c1-50-43(59)28-68-41-25-32-23-34(7-9-39(32)55(2)47(41)62)52-44-38(49)26-51-48(54-44)56-14-12-35(13-15-56)66-21-19-65-29-64-17-16-63-18-20-67-36-5-3-4-30(24-36)31-6-8-37-33(22-31)27-57(46(37)61)40-10-11-42(58)53-45(40)60/h3-9,22-26,35,40H,10-21,27-29H2,1-2H3,(H,50,59)(H,51,52,54)(H,53,58,60).

What are the key properties of 2-[6-[[5-chloro-2-[4-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]phenoxy]ethoxy]ethoxymethoxy]ethoxy]piperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide?

2-[6-[[5-chloro-2-[4-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]phenoxy]ethoxy]ethoxymethoxy]ethoxy]piperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide has a molecular weight of 953.45 g/mol, XLogP of 4.35, 21 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[5-chloro-2-[4-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]phenoxy]ethoxy]ethoxymethoxy]ethoxy]piperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide is sourced from PubChem (CID 176760185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).