2-[6-[[5-chloro-2-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3,3-dimethyl-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]amino]-5-fluoro-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide

C47H54ClFN10O7 — CID 171846864

About 2-[6-[[5-chloro-2-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3,3-dimethyl-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]amino]-5-fluoro-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide

2-[6-[[5-chloro-2-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3,3-dimethyl-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]amino]-5-fluoro-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide (PubChem CID 171846864) has the molecular formula C47H54ClFN10O7 and a molecular weight of 925.46 g/mol. Its IUPAC name is 2-[6-[[5-chloro-2-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3,3-dimethyl-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]amino]-5-fluoro-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)-1,3-dioxoisoindol-5-yl]-3,3-dimethyl-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]amino]-5-fluoro-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide
• PubChem CID: 171846864
• Molecular Formula: C47H54ClFN10O7
• Molecular Weight: 925.46 g/mol
• Exact Mass: 924.38
• IUPAC Name: 2-[6-[[5-chloro-2-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3,3-dimethyl-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]amino]-5-fluoro-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide
• SMILES: CNC(=O)COc1cc2c(F)c(Nc3nc(N4CCC(CN5CCC6(CC5)CN(c5ccc7c(c5)C(=O)N(C5CCC(=O)NC5=O)C7=O)C6(C)C)CC4)ncc3Cl)ccc2n(C(C)C)c1=O
• InChI: InChI=1S/C47H54ClFN10O7/c1-26(2)58-34-9-8-33(39(49)31(34)21-36(44(58)65)66-24-38(61)50-5)52-40-32(48)22-51-45(54-40)56-16-12-27(13-17-56)23-55-18-14-47(15-19-55)25-57(46(47,3)4)28-6-7-29-30(20-28)43(64)59(42(29)63)35-10-11-37(60)53-41(35)62/h6-9,20-22,26-27,35H,10-19,23-25H2,1-5H3,(H,50,61)(H,51,52,54)(H,53,60,62)
• InChIKey: YMLWHYOXZYRCJO-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 191.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	925.46
LogP ≤ 5	5.03
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-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3,3-dimethyl-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]amino]-5-fluoro-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)-1,3-dioxoisoindol-5-yl]-3,3-dimethyl-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]amino]-5-fluoro-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide (CID 171846864) is 2-[6-[[5-chloro-2-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3,3-dimethyl-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]amino]-5-fluoro-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)-1,3-dioxoisoindol-5-yl]-3,3-dimethyl-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]amino]-5-fluoro-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)-1,3-dioxoisoindol-5-yl]-3,3-dimethyl-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]amino]-5-fluoro-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide is CNC(=O)COc1cc2c(F)c(Nc3nc(N4CCC(CN5CCC6(CC5)CN(c5ccc7c(c5)C(=O)N(C5CCC(=O)NC5=O)C7=O)C6(C)C)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)-1,3-dioxoisoindol-5-yl]-3,3-dimethyl-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]amino]-5-fluoro-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide?

The InChIKey is YMLWHYOXZYRCJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H54ClFN10O7/c1-26(2)58-34-9-8-33(39(49)31(34)21-36(44(58)65)66-24-38(61)50-5)52-40-32(48)22-51-45(54-40)56-16-12-27(13-17-56)23-55-18-14-47(15-19-55)25-57(46(47,3)4)28-6-7-29-30(20-28)43(64)59(42(29)63)35-10-11-37(60)53-41(35)62/h6-9,20-22,26-27,35H,10-19,23-25H2,1-5H3,(H,50,61)(H,51,52,54)(H,53,60,62).

What are the key properties of 2-[6-[[5-chloro-2-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3,3-dimethyl-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]amino]-5-fluoro-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide?

2-[6-[[5-chloro-2-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3,3-dimethyl-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]amino]-5-fluoro-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide has a molecular weight of 925.46 g/mol, XLogP of 5.03, 11 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-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3,3-dimethyl-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]amino]-5-fluoro-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide is sourced from PubChem (CID 171846864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).