2-[6-[[5-chloro-2-[4-[[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]-4-fluoropiperidin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide

C47H54ClFN10O7 — CID 166077554

About 2-[6-[[5-chloro-2-[4-[[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]-4-fluoropiperidin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide

2-[6-[[5-chloro-2-[4-[[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]-4-fluoropiperidin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide (PubChem CID 166077554) has the molecular formula C47H54ClFN10O7 and a molecular weight of 925.46 g/mol. Its IUPAC name is 2-[6-[[5-chloro-2-[4-[[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]-4-fluoropiperidin-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-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]-4-fluoropiperidin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide
• PubChem CID: 166077554
• Molecular Formula: C47H54ClFN10O7
• Molecular Weight: 925.46 g/mol
• Exact Mass: 924.38
• IUPAC Name: 2-[6-[[5-chloro-2-[4-[[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]-4-fluoropiperidin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide
• SMILES: CNC(=O)COc1cc2cc(Nc3nc(N4CCC(F)(CN5CCC6(CC5)CCN(c5cccc7c5C(=O)N(C5CCC(=O)NC5=O)C7=O)CC6)CC4)ncc3Cl)ccc2n(C(C)C)c1=O
• InChI: InChI=1S/C47H54ClFN10O7/c1-28(2)58-33-8-7-30(23-29(33)24-36(43(58)64)66-26-38(61)50-3)52-40-32(48)25-51-45(54-40)57-21-15-47(49,16-22-57)27-55-17-11-46(12-18-55)13-19-56(20-14-46)34-6-4-5-31-39(34)44(65)59(42(31)63)35-9-10-37(60)53-41(35)62/h4-8,23-25,28,35H,9-22,26-27H2,1-3H3,(H,50,61)(H,51,52,54)(H,53,60,62)
• InChIKey: BUMHEQXLEFZAJL-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 191.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	925.46
LogP ≤ 5	4.99
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-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]-4-fluoropiperidin-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-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]-4-fluoropiperidin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide (CID 166077554) is 2-[6-[[5-chloro-2-[4-[[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]-4-fluoropiperidin-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-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]-4-fluoropiperidin-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-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]-4-fluoropiperidin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide is CNC(=O)COc1cc2cc(Nc3nc(N4CCC(F)(CN5CCC6(CC5)CCN(c5cccc7c5C(=O)N(C5CCC(=O)NC5=O)C7=O)CC6)CC4)ncc3Cl)ccc2n(C(C)C)c1=O.

What is the InChIKey of 2-[6-[[5-chloro-2-[4-[[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]-4-fluoropiperidin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide?

The InChIKey is BUMHEQXLEFZAJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H54ClFN10O7/c1-28(2)58-33-8-7-30(23-29(33)24-36(43(58)64)66-26-38(61)50-3)52-40-32(48)25-51-45(54-40)57-21-15-47(49,16-22-57)27-55-17-11-46(12-18-55)13-19-56(20-14-46)34-6-4-5-31-39(34)44(65)59(42(31)63)35-9-10-37(60)53-41(35)62/h4-8,23-25,28,35H,9-22,26-27H2,1-3H3,(H,50,61)(H,51,52,54)(H,53,60,62).

What are the key properties of 2-[6-[[5-chloro-2-[4-[[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]-4-fluoropiperidin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide?

2-[6-[[5-chloro-2-[4-[[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]-4-fluoropiperidin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide has a molecular weight of 925.46 g/mol, XLogP of 4.99, 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-[[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]-4-fluoropiperidin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide is sourced from PubChem (CID 166077554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).