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

C47H55ClF2N10O6 — CID 166077467

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

2-[6-[[5-chloro-2-[9-[[1-[2-(2,6-dioxopiperidin-3-yl)-5-fluoro-3-oxo-1H-isoindol-4-yl]-4-fluoropiperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide (PubChem CID 166077467) has the molecular formula C47H55ClF2N10O6 and a molecular weight of 929.47 g/mol. Its IUPAC name is 2-[6-[[5-chloro-2-[9-[[1-[2-(2,6-dioxopiperidin-3-yl)-5-fluoro-3-oxo-1H-isoindol-4-yl]-4-fluoropiperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-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-[9-[[1-[2-(2,6-dioxopiperidin-3-yl)-5-fluoro-3-oxo-1H-isoindol-4-yl]-4-fluoropiperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide
• PubChem CID: 166077467
• Molecular Formula: C47H55ClF2N10O6
• Molecular Weight: 929.47 g/mol
• Exact Mass: 928.40
• IUPAC Name: 2-[6-[[5-chloro-2-[9-[[1-[2-(2,6-dioxopiperidin-3-yl)-5-fluoro-3-oxo-1H-isoindol-4-yl]-4-fluoropiperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide
• SMILES: CNC(=O)COc1cc2cc(Nc3nc(N4CCC5(CCN(CC6(F)CCN(c7c(F)ccc8c7C(=O)N(C7CCC(=O)NC7=O)C8)CC6)CC5)CC4)ncc3Cl)ccc2n(C(C)C)c1=O
• InChI: InChI=1S/C47H55ClF2N10O6/c1-28(2)60-34-7-5-31(22-30(34)23-36(43(60)64)66-26-38(62)51-3)53-41-32(48)24-52-45(55-41)58-18-12-46(13-19-58)10-16-56(17-11-46)27-47(50)14-20-57(21-15-47)40-33(49)6-4-29-25-59(44(65)39(29)40)35-8-9-37(61)54-42(35)63/h4-7,22-24,28,35H,8-21,25-27H2,1-3H3,(H,51,62)(H,52,53,55)(H,54,61,63)
• InChIKey: BKOAQNQORAIDCI-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 174.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	929.47
LogP ≤ 5	5.49
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-[9-[[1-[2-(2,6-dioxopiperidin-3-yl)-5-fluoro-3-oxo-1H-isoindol-4-yl]-4-fluoropiperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-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-[9-[[1-[2-(2,6-dioxopiperidin-3-yl)-5-fluoro-3-oxo-1H-isoindol-4-yl]-4-fluoropiperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide (CID 166077467) is 2-[6-[[5-chloro-2-[9-[[1-[2-(2,6-dioxopiperidin-3-yl)-5-fluoro-3-oxo-1H-isoindol-4-yl]-4-fluoropiperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-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-[9-[[1-[2-(2,6-dioxopiperidin-3-yl)-5-fluoro-3-oxo-1H-isoindol-4-yl]-4-fluoropiperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-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-[9-[[1-[2-(2,6-dioxopiperidin-3-yl)-5-fluoro-3-oxo-1H-isoindol-4-yl]-4-fluoropiperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide is CNC(=O)COc1cc2cc(Nc3nc(N4CCC5(CCN(CC6(F)CCN(c7c(F)ccc8c7C(=O)N(C7CCC(=O)NC7=O)C8)CC6)CC5)CC4)ncc3Cl)ccc2n(C(C)C)c1=O.

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

The InChIKey is BKOAQNQORAIDCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H55ClF2N10O6/c1-28(2)60-34-7-5-31(22-30(34)23-36(43(60)64)66-26-38(62)51-3)53-41-32(48)24-52-45(55-41)58-18-12-46(13-19-58)10-16-56(17-11-46)27-47(50)14-20-57(21-15-47)40-33(49)6-4-29-25-59(44(65)39(29)40)35-8-9-37(61)54-42(35)63/h4-7,22-24,28,35H,8-21,25-27H2,1-3H3,(H,51,62)(H,52,53,55)(H,54,61,63).

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

2-[6-[[5-chloro-2-[9-[[1-[2-(2,6-dioxopiperidin-3-yl)-5-fluoro-3-oxo-1H-isoindol-4-yl]-4-fluoropiperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide has a molecular weight of 929.47 g/mol, XLogP of 5.49, 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-[9-[[1-[2-(2,6-dioxopiperidin-3-yl)-5-fluoro-3-oxo-1H-isoindol-4-yl]-4-fluoropiperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide is sourced from PubChem (CID 166077467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).