2-[6-[[5-chloro-2-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2-azaspiro[4.4]nonane-8-carbonyl]piperazin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide

C45H51ClN10O7 — CID 166078000

About 2-[6-[[5-chloro-2-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2-azaspiro[4.4]nonane-8-carbonyl]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-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2-azaspiro[4.4]nonane-8-carbonyl]piperazin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide (PubChem CID 166078000) has the molecular formula C45H51ClN10O7 and a molecular weight of 879.42 g/mol. Its IUPAC name is 2-[6-[[5-chloro-2-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2-azaspiro[4.4]nonane-8-carbonyl]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-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2-azaspiro[4.4]nonane-8-carbonyl]piperazin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide
• PubChem CID: 166078000
• Molecular Formula: C45H51ClN10O7
• Molecular Weight: 879.42 g/mol
• Exact Mass: 878.36
• IUPAC Name: 2-[6-[[5-chloro-2-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2-azaspiro[4.4]nonane-8-carbonyl]piperazin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide
• SMILES: CNC(=O)COc1cc2cc(Nc3nc(N4CCN(C(=O)C5CCC6(CCN(c7ccc8c(c7)CN(C7CCC(=O)NC7=O)C8=O)C6)C5)CC4)ncc3Cl)ccc2n(C(C)C)c1=O
• InChI: InChI=1S/C45H51ClN10O7/c1-26(2)56-34-7-4-30(18-28(34)20-36(43(56)62)63-24-38(58)47-3)49-39-33(46)22-48-44(51-39)53-16-14-52(15-17-53)41(60)27-10-11-45(21-27)12-13-54(25-45)31-5-6-32-29(19-31)23-55(42(32)61)35-8-9-37(57)50-40(35)59/h4-7,18-20,22,26-27,35H,8-17,21,23-25H2,1-3H3,(H,47,58)(H,48,49,51)(H,50,57,59)
• InChIKey: ANZIZRUFJLDYQC-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 191.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	879.42
LogP ≤ 5	4.00
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-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2-azaspiro[4.4]nonane-8-carbonyl]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-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2-azaspiro[4.4]nonane-8-carbonyl]piperazin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide (CID 166078000) is 2-[6-[[5-chloro-2-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2-azaspiro[4.4]nonane-8-carbonyl]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-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2-azaspiro[4.4]nonane-8-carbonyl]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-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2-azaspiro[4.4]nonane-8-carbonyl]piperazin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide is CNC(=O)COc1cc2cc(Nc3nc(N4CCN(C(=O)C5CCC6(CCN(c7ccc8c(c7)CN(C7CCC(=O)NC7=O)C8=O)C6)C5)CC4)ncc3Cl)ccc2n(C(C)C)c1=O.

What is the InChIKey of 2-[6-[[5-chloro-2-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2-azaspiro[4.4]nonane-8-carbonyl]piperazin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide?

The InChIKey is ANZIZRUFJLDYQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H51ClN10O7/c1-26(2)56-34-7-4-30(18-28(34)20-36(43(56)62)63-24-38(58)47-3)49-39-33(46)22-48-44(51-39)53-16-14-52(15-17-53)41(60)27-10-11-45(21-27)12-13-54(25-45)31-5-6-32-29(19-31)23-55(42(32)61)35-8-9-37(57)50-40(35)59/h4-7,18-20,22,26-27,35H,8-17,21,23-25H2,1-3H3,(H,47,58)(H,48,49,51)(H,50,57,59).

What are the key properties of 2-[6-[[5-chloro-2-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2-azaspiro[4.4]nonane-8-carbonyl]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-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2-azaspiro[4.4]nonane-8-carbonyl]piperazin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide has a molecular weight of 879.42 g/mol, XLogP of 4.00, 10 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-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2-azaspiro[4.4]nonane-8-carbonyl]piperazin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide is sourced from PubChem (CID 166078000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).