2-[6-[[5-chloro-2-[4-[3-[7-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]cyclobutyl]oxypiperidin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide

C47H54ClFN10O7 — CID 167217568

About 2-[6-[[5-chloro-2-[4-[3-[7-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]-2,7-diazaspiro[3.4]octan-2-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-[7-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]cyclobutyl]oxypiperidin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide (PubChem CID 167217568) has the molecular formula C47H54ClFN10O7 and a molecular weight of 925.46 g/mol. Its IUPAC name is 2-[6-[[5-chloro-2-[4-[3-[7-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]-2,7-diazaspiro[3.4]octan-2-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-[7-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]cyclobutyl]oxypiperidin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide
• PubChem CID: 167217568
• Molecular Formula: C47H54ClFN10O7
• Molecular Weight: 925.46 g/mol
• Exact Mass: 924.38
• IUPAC Name: 2-[6-[[5-chloro-2-[4-[3-[7-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]-2,7-diazaspiro[3.4]octan-2-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(N6CC7(CCN(c8ccc9c(c8F)CN(C8CCC(=O)NC8=O)C9=O)C7)C6)C5)CC4)ncc3Cl)ccc2n(C(C)C)c1=O
• InChI: InChI=1S/C47H54ClFN10O7/c1-26(2)59-35-6-4-28(16-27(35)17-38(45(59)64)65-22-40(61)50-3)52-42-34(48)20-51-46(54-42)55-13-10-30(11-14-55)66-31-18-29(19-31)57-24-47(25-57)12-15-56(23-47)36-7-5-32-33(41(36)49)21-58(44(32)63)37-8-9-39(60)53-43(37)62/h4-7,16-17,20,26,29-31,37H,8-15,18-19,21-25H2,1-3H3,(H,50,61)(H,51,52,54)(H,53,60,62)
• InChIKey: OHEXJYZTUIIBBG-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 183.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	925.46
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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-[7-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]-2,7-diazaspiro[3.4]octan-2-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-[7-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]cyclobutyl]oxypiperidin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide (CID 167217568) is 2-[6-[[5-chloro-2-[4-[3-[7-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]-2,7-diazaspiro[3.4]octan-2-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-[7-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]-2,7-diazaspiro[3.4]octan-2-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-[7-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]-2,7-diazaspiro[3.4]octan-2-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(N6CC7(CCN(c8ccc9c(c8F)CN(C8CCC(=O)NC8=O)C9=O)C7)C6)C5)CC4)ncc3Cl)ccc2n(C(C)C)c1=O.

What is the InChIKey of 2-[6-[[5-chloro-2-[4-[3-[7-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]cyclobutyl]oxypiperidin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide?

The InChIKey is OHEXJYZTUIIBBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H54ClFN10O7/c1-26(2)59-35-6-4-28(16-27(35)17-38(45(59)64)65-22-40(61)50-3)52-42-34(48)20-51-46(54-42)55-13-10-30(11-14-55)66-31-18-29(19-31)57-24-47(25-57)12-15-56(23-47)36-7-5-32-33(41(36)49)21-58(44(32)63)37-8-9-39(60)53-43(37)62/h4-7,16-17,20,26,29-31,37H,8-15,18-19,21-25H2,1-3H3,(H,50,61)(H,51,52,54)(H,53,60,62).

What are the key properties of 2-[6-[[5-chloro-2-[4-[3-[7-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]-2,7-diazaspiro[3.4]octan-2-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-[7-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]-2,7-diazaspiro[3.4]octan-2-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 925.46 g/mol, XLogP of 4.52, 12 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[5-chloro-2-[4-[3-[7-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]-2,7-diazaspiro[3.4]octan-2-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 167217568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).