2-[6-[[5-chloro-2-[4-[[2-[2-[(3R)-2,6-dioxopiperidin-3-yl]-6-fluoro-1-oxo-3H-isoindol-4-yl]-2-azaspiro[3.5]nonan-7-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide

C45H52ClFN10O6 — CID 167217676

About 2-[6-[[5-chloro-2-[4-[[2-[2-[(3R)-2,6-dioxopiperidin-3-yl]-6-fluoro-1-oxo-3H-isoindol-4-yl]-2-azaspiro[3.5]nonan-7-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide

2-[6-[[5-chloro-2-[4-[[2-[2-[(3R)-2,6-dioxopiperidin-3-yl]-6-fluoro-1-oxo-3H-isoindol-4-yl]-2-azaspiro[3.5]nonan-7-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide (PubChem CID 167217676) has the molecular formula C45H52ClFN10O6 and a molecular weight of 883.43 g/mol. Its IUPAC name is 2-[6-[[5-chloro-2-[4-[[2-[2-[(3R)-2,6-dioxopiperidin-3-yl]-6-fluoro-1-oxo-3H-isoindol-4-yl]-2-azaspiro[3.5]nonan-7-yl]methyl]piperazin-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-[[2-[2-[(3R)-2,6-dioxopiperidin-3-yl]-6-fluoro-1-oxo-3H-isoindol-4-yl]-2-azaspiro[3.5]nonan-7-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide
• PubChem CID: 167217676
• Molecular Formula: C45H52ClFN10O6
• Molecular Weight: 883.43 g/mol
• Exact Mass: 882.37
• IUPAC Name: 2-[6-[[5-chloro-2-[4-[[2-[2-[(3R)-2,6-dioxopiperidin-3-yl]-6-fluoro-1-oxo-3H-isoindol-4-yl]-2-azaspiro[3.5]nonan-7-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide
• SMILES: CNC(=O)COc1cc2cc(Nc3nc(N4CCN(CC5CCC6(CC5)CN(c5cc(F)cc7c5CN([C@@H]5CCC(=O)NC5=O)C7=O)C6)CC4)ncc3Cl)ccc2n(C(C)C)c1=O
• InChI: InChI=1S/C45H52ClFN10O6/c1-26(2)57-34-5-4-30(16-28(34)17-37(43(57)62)63-23-39(59)48-3)50-40-33(46)20-49-44(52-40)54-14-12-53(13-15-54)21-27-8-10-45(11-9-27)24-55(25-45)36-19-29(47)18-31-32(36)22-56(42(31)61)35-6-7-38(58)51-41(35)60/h4-5,16-20,26-27,35H,6-15,21-25H2,1-3H3,(H,48,59)(H,49,50,52)(H,51,58,60)/t35-/m1/s1
• InChIKey: BCUZHXLXUDTUHQ-PGUFJCEWSA-N
• XLogP: 4.61
• TPSA: 174.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	883.43
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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-[[2-[2-[(3R)-2,6-dioxopiperidin-3-yl]-6-fluoro-1-oxo-3H-isoindol-4-yl]-2-azaspiro[3.5]nonan-7-yl]methyl]piperazin-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-[[2-[2-[(3R)-2,6-dioxopiperidin-3-yl]-6-fluoro-1-oxo-3H-isoindol-4-yl]-2-azaspiro[3.5]nonan-7-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide (CID 167217676) is 2-[6-[[5-chloro-2-[4-[[2-[2-[(3R)-2,6-dioxopiperidin-3-yl]-6-fluoro-1-oxo-3H-isoindol-4-yl]-2-azaspiro[3.5]nonan-7-yl]methyl]piperazin-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-[[2-[2-[(3R)-2,6-dioxopiperidin-3-yl]-6-fluoro-1-oxo-3H-isoindol-4-yl]-2-azaspiro[3.5]nonan-7-yl]methyl]piperazin-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-[[2-[2-[(3R)-2,6-dioxopiperidin-3-yl]-6-fluoro-1-oxo-3H-isoindol-4-yl]-2-azaspiro[3.5]nonan-7-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide is CNC(=O)COc1cc2cc(Nc3nc(N4CCN(CC5CCC6(CC5)CN(c5cc(F)cc7c5CN([C@@H]5CCC(=O)NC5=O)C7=O)C6)CC4)ncc3Cl)ccc2n(C(C)C)c1=O.

What is the InChIKey of 2-[6-[[5-chloro-2-[4-[[2-[2-[(3R)-2,6-dioxopiperidin-3-yl]-6-fluoro-1-oxo-3H-isoindol-4-yl]-2-azaspiro[3.5]nonan-7-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide?

The InChIKey is BCUZHXLXUDTUHQ-PGUFJCEWSA-N. The full InChI is InChI=1S/C45H52ClFN10O6/c1-26(2)57-34-5-4-30(16-28(34)17-37(43(57)62)63-23-39(59)48-3)50-40-33(46)20-49-44(52-40)54-14-12-53(13-15-54)21-27-8-10-45(11-9-27)24-55(25-45)36-19-29(47)18-31-32(36)22-56(42(31)61)35-6-7-38(58)51-41(35)60/h4-5,16-20,26-27,35H,6-15,21-25H2,1-3H3,(H,48,59)(H,49,50,52)(H,51,58,60)/t35-/m1/s1.

What are the key properties of 2-[6-[[5-chloro-2-[4-[[2-[2-[(3R)-2,6-dioxopiperidin-3-yl]-6-fluoro-1-oxo-3H-isoindol-4-yl]-2-azaspiro[3.5]nonan-7-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide?

2-[6-[[5-chloro-2-[4-[[2-[2-[(3R)-2,6-dioxopiperidin-3-yl]-6-fluoro-1-oxo-3H-isoindol-4-yl]-2-azaspiro[3.5]nonan-7-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide has a molecular weight of 883.43 g/mol, XLogP of 4.61, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[5-chloro-2-[4-[[2-[2-[(3R)-2,6-dioxopiperidin-3-yl]-6-fluoro-1-oxo-3H-isoindol-4-yl]-2-azaspiro[3.5]nonan-7-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide is sourced from PubChem (CID 167217676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).