2-[6-[[5-chloro-2-[4-[[2-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]-2-azaspiro[3.5]nonan-7-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide

C43H50ClN11O5 — CID 170629873

About 2-[6-[[5-chloro-2-[4-[[2-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]-2-azaspiro[3.5]nonan-7-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide

2-[6-[[5-chloro-2-[4-[[2-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]-2-azaspiro[3.5]nonan-7-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide (PubChem CID 170629873) has the molecular formula C43H50ClN11O5 and a molecular weight of 836.40 g/mol. Its IUPAC name is 2-[6-[[5-chloro-2-[4-[[2-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]-2-azaspiro[3.5]nonan-7-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide.

Molecular Properties

• Compound Name: 2-[6-[[5-chloro-2-[4-[[2-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]-2-azaspiro[3.5]nonan-7-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide
• PubChem CID: 170629873
• Molecular Formula: C43H50ClN11O5
• Molecular Weight: 836.40 g/mol
• Exact Mass: 835.37
• IUPAC Name: 2-[6-[[5-chloro-2-[4-[[2-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]-2-azaspiro[3.5]nonan-7-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide
• SMILES: CNC(=O)COc1cc2cc(Nc3nc(N4CCN(CC5CCC6(CC5)CN(c5cccc7c(C8CCC(=O)NC8=O)nn(C)c57)C6)CC4)ncc3Cl)ccc2n(C)c1=O
• InChI: InChI=1S/C43H50ClN11O5/c1-45-36(57)23-60-34-20-27-19-28(7-9-32(27)51(2)41(34)59)47-39-31(44)21-46-42(49-39)54-17-15-53(16-18-54)22-26-11-13-43(14-12-26)24-55(25-43)33-6-4-5-29-37(50-52(3)38(29)33)30-8-10-35(56)48-40(30)58/h4-7,9,19-21,26,30H,8,10-18,22-25H2,1-3H3,(H,45,57)(H,46,47,49)(H,48,56,58)
• InChIKey: YNENLVQTRAFMJW-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 171.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.40
LogP ≤ 5	4.08
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-[[2-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]-2-azaspiro[3.5]nonan-7-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide?

The IUPAC name of 2-[6-[[5-chloro-2-[4-[[2-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]-2-azaspiro[3.5]nonan-7-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide (CID 170629873) is 2-[6-[[5-chloro-2-[4-[[2-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]-2-azaspiro[3.5]nonan-7-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide.

What is the SMILES notation for 2-[6-[[5-chloro-2-[4-[[2-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]-2-azaspiro[3.5]nonan-7-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide?

The canonical SMILES for 2-[6-[[5-chloro-2-[4-[[2-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]-2-azaspiro[3.5]nonan-7-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide is CNC(=O)COc1cc2cc(Nc3nc(N4CCN(CC5CCC6(CC5)CN(c5cccc7c(C8CCC(=O)NC8=O)nn(C)c57)C6)CC4)ncc3Cl)ccc2n(C)c1=O.

What is the InChIKey of 2-[6-[[5-chloro-2-[4-[[2-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]-2-azaspiro[3.5]nonan-7-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide?

The InChIKey is YNENLVQTRAFMJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H50ClN11O5/c1-45-36(57)23-60-34-20-27-19-28(7-9-32(27)51(2)41(34)59)47-39-31(44)21-46-42(49-39)54-17-15-53(16-18-54)22-26-11-13-43(14-12-26)24-55(25-43)33-6-4-5-29-37(50-52(3)38(29)33)30-8-10-35(56)48-40(30)58/h4-7,9,19-21,26,30H,8,10-18,22-25H2,1-3H3,(H,45,57)(H,46,47,49)(H,48,56,58).

What are the key properties of 2-[6-[[5-chloro-2-[4-[[2-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]-2-azaspiro[3.5]nonan-7-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide?

2-[6-[[5-chloro-2-[4-[[2-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]-2-azaspiro[3.5]nonan-7-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide has a molecular weight of 836.40 g/mol, XLogP of 4.08, 10 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-[[2-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]-2-azaspiro[3.5]nonan-7-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide is sourced from PubChem (CID 170629873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).