2-[6-[[5-chloro-2-[4-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-hydroxy-4-methoxy-1,3-dihydroisoindol-5-yl]piperidin-1-yl]cyclobutyl]oxypiperidin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide

C47H57ClFN9O8 — CID 171847107

About 2-[6-[[5-chloro-2-[4-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-hydroxy-4-methoxy-1,3-dihydroisoindol-5-yl]piperidin-1-yl]cyclobutyl]oxypiperidin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide

2-[6-[[5-chloro-2-[4-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-hydroxy-4-methoxy-1,3-dihydroisoindol-5-yl]piperidin-1-yl]cyclobutyl]oxypiperidin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide (PubChem CID 171847107) has the molecular formula C47H57ClFN9O8 and a molecular weight of 930.48 g/mol. Its IUPAC name is 2-[6-[[5-chloro-2-[4-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-hydroxy-4-methoxy-1,3-dihydroisoindol-5-yl]piperidin-1-yl]cyclobutyl]oxypiperidin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide.

Molecular Properties

• Compound Name: 2-[6-[[5-chloro-2-[4-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-hydroxy-4-methoxy-1,3-dihydroisoindol-5-yl]piperidin-1-yl]cyclobutyl]oxypiperidin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide
• PubChem CID: 171847107
• Molecular Formula: C47H57ClFN9O8
• Molecular Weight: 930.48 g/mol
• Exact Mass: 929.40
• IUPAC Name: 2-[6-[[5-chloro-2-[4-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-hydroxy-4-methoxy-1,3-dihydroisoindol-5-yl]piperidin-1-yl]cyclobutyl]oxypiperidin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide
• SMILES: CNC(=O)COc1cc2cc(Nc3nc(N4CCC(OC5CC(N6CCC(c7cc(F)c8c(c7OC)CN(C7CCC(=O)NC7=O)C8O)CC6)C5)CC4)ncc3Cl)ccc2n(C(C)C)c1=O
• InChI: InChI=1S/C47H57ClFN9O8/c1-25(2)58-36-6-5-28(17-27(36)18-38(45(58)62)65-24-40(60)50-3)52-43-34(48)22-51-47(54-43)56-15-11-30(12-16-56)66-31-19-29(20-31)55-13-9-26(10-14-55)32-21-35(49)41-33(42(32)64-4)23-57(46(41)63)37-7-8-39(59)53-44(37)61/h5-6,17-18,21-22,25-26,29-31,37,46,63H,7-16,19-20,23-24H2,1-4H3,(H,50,60)(H,51,52,54)(H,53,59,61)
• InChIKey: QWKJUMCAYHQDHM-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 192.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	930.48
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[5-chloro-2-[4-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-hydroxy-4-methoxy-1,3-dihydroisoindol-5-yl]piperidin-1-yl]cyclobutyl]oxypiperidin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide?

The IUPAC name of 2-[6-[[5-chloro-2-[4-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-hydroxy-4-methoxy-1,3-dihydroisoindol-5-yl]piperidin-1-yl]cyclobutyl]oxypiperidin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide (CID 171847107) is 2-[6-[[5-chloro-2-[4-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-hydroxy-4-methoxy-1,3-dihydroisoindol-5-yl]piperidin-1-yl]cyclobutyl]oxypiperidin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide.

What is the SMILES notation for 2-[6-[[5-chloro-2-[4-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-hydroxy-4-methoxy-1,3-dihydroisoindol-5-yl]piperidin-1-yl]cyclobutyl]oxypiperidin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide?

The canonical SMILES for 2-[6-[[5-chloro-2-[4-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-hydroxy-4-methoxy-1,3-dihydroisoindol-5-yl]piperidin-1-yl]cyclobutyl]oxypiperidin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide is CNC(=O)COc1cc2cc(Nc3nc(N4CCC(OC5CC(N6CCC(c7cc(F)c8c(c7OC)CN(C7CCC(=O)NC7=O)C8O)CC6)C5)CC4)ncc3Cl)ccc2n(C(C)C)c1=O.

What is the InChIKey of 2-[6-[[5-chloro-2-[4-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-hydroxy-4-methoxy-1,3-dihydroisoindol-5-yl]piperidin-1-yl]cyclobutyl]oxypiperidin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide?

The InChIKey is QWKJUMCAYHQDHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H57ClFN9O8/c1-25(2)58-36-6-5-28(17-27(36)18-38(45(58)62)65-24-40(60)50-3)52-43-34(48)22-51-47(54-43)56-15-11-30(12-16-56)66-31-19-29(20-31)55-13-9-26(10-14-55)32-21-35(49)41-33(42(32)64-4)23-57(46(41)63)37-7-8-39(59)53-44(37)61/h5-6,17-18,21-22,25-26,29-31,37,46,63H,7-16,19-20,23-24H2,1-4H3,(H,50,60)(H,51,52,54)(H,53,59,61).

What are the key properties of 2-[6-[[5-chloro-2-[4-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-hydroxy-4-methoxy-1,3-dihydroisoindol-5-yl]piperidin-1-yl]cyclobutyl]oxypiperidin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide?

2-[6-[[5-chloro-2-[4-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-hydroxy-4-methoxy-1,3-dihydroisoindol-5-yl]piperidin-1-yl]cyclobutyl]oxypiperidin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide has a molecular weight of 930.48 g/mol, XLogP of 5.05, 13 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[5-chloro-2-[4-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-hydroxy-4-methoxy-1,3-dihydroisoindol-5-yl]piperidin-1-yl]cyclobutyl]oxypiperidin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide is sourced from PubChem (CID 171847107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).