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[3.5]nonan-2-yl]cyclobutyl]oxypiperidin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide

C48H56ClFN10O7 — CID 167217562

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[3.5]nonan-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[3.5]nonan-2-yl]cyclobutyl]oxypiperidin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide (PubChem CID 167217562) has the molecular formula C48H56ClFN10O7 and a molecular weight of 939.49 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[3.5]nonan-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[3.5]nonan-2-yl]cyclobutyl]oxypiperidin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide
• PubChem CID: 167217562
• Molecular Formula: C48H56ClFN10O7
• Molecular Weight: 939.49 g/mol
• Exact Mass: 938.40
• 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[3.5]nonan-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)CC7)C6)C5)CC4)ncc3Cl)ccc2n(C(C)C)c1=O
• InChI: InChI=1S/C48H56ClFN10O7/c1-27(2)60-36-6-4-29(18-28(36)19-39(46(60)65)66-24-41(62)51-3)53-43-35(49)22-52-47(55-43)57-14-10-31(11-15-57)67-32-20-30(21-32)58-25-48(26-58)12-16-56(17-13-48)37-7-5-33-34(42(37)50)23-59(45(33)64)38-8-9-40(61)54-44(38)63/h4-7,18-19,22,27,30-32,38H,8-17,20-21,23-26H2,1-3H3,(H,51,62)(H,52,53,55)(H,54,61,63)
• InChIKey: WWGQEYPSVQCJSC-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 183.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	939.49
LogP ≤ 5	4.91
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[3.5]nonan-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[3.5]nonan-2-yl]cyclobutyl]oxypiperidin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide (CID 167217562) 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[3.5]nonan-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[3.5]nonan-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[3.5]nonan-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)CC7)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[3.5]nonan-2-yl]cyclobutyl]oxypiperidin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide?

The InChIKey is WWGQEYPSVQCJSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H56ClFN10O7/c1-27(2)60-36-6-4-29(18-28(36)19-39(46(60)65)66-24-41(62)51-3)53-43-35(49)22-52-47(55-43)57-14-10-31(11-15-57)67-32-20-30(21-32)58-25-48(26-58)12-16-56(17-13-48)37-7-5-33-34(42(37)50)23-59(45(33)64)38-8-9-40(61)54-44(38)63/h4-7,18-19,22,27,30-32,38H,8-17,20-21,23-26H2,1-3H3,(H,51,62)(H,52,53,55)(H,54,61,63).

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[3.5]nonan-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[3.5]nonan-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 939.49 g/mol, XLogP of 4.91, 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[3.5]nonan-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 167217562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).