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

C47H56ClFN10O6 — CID 175634625

About 2-[6-[[5-chloro-2-[4-[[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3,9-diazaspiro[5.5]undecan-9-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-[[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]amino]-5-fluoro-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide (PubChem CID 175634625) has the molecular formula C47H56ClFN10O6 and a molecular weight of 911.48 g/mol. Its IUPAC name is 2-[6-[[5-chloro-2-[4-[[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3,9-diazaspiro[5.5]undecan-9-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-[[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]amino]-5-fluoro-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide
• PubChem CID: 175634625
• Molecular Formula: C47H56ClFN10O6
• Molecular Weight: 911.48 g/mol
• Exact Mass: 910.41
• IUPAC Name: 2-[6-[[5-chloro-2-[4-[[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3,9-diazaspiro[5.5]undecan-9-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)CCN(c5ccc7c(c5)CN(C5CCC(=O)NC5=O)C7=O)CC6)CC4)ncc3Cl)ccc2n(C(C)C)c1=O
• InChI: InChI=1S/C47H56ClFN10O6/c1-28(2)59-36-7-6-35(41(49)33(36)23-38(45(59)64)65-27-40(61)50-3)52-42-34(48)24-51-46(54-42)57-16-10-29(11-17-57)25-55-18-12-47(13-19-55)14-20-56(21-15-47)31-4-5-32-30(22-31)26-58(44(32)63)37-8-9-39(60)53-43(37)62/h4-7,22-24,28-29,37H,8-21,25-27H2,1-3H3,(H,50,61)(H,51,52,54)(H,53,60,62)
• InChIKey: FRNIOURWIXDXRU-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 174.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	911.48
LogP ≤ 5	5.39
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-[[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3,9-diazaspiro[5.5]undecan-9-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-[[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]amino]-5-fluoro-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide (CID 175634625) is 2-[6-[[5-chloro-2-[4-[[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3,9-diazaspiro[5.5]undecan-9-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-[[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3,9-diazaspiro[5.5]undecan-9-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-[[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3,9-diazaspiro[5.5]undecan-9-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)CCN(c5ccc7c(c5)CN(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-oxo-3H-isoindol-5-yl]-3,9-diazaspiro[5.5]undecan-9-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 FRNIOURWIXDXRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H56ClFN10O6/c1-28(2)59-36-7-6-35(41(49)33(36)23-38(45(59)64)65-27-40(61)50-3)52-42-34(48)24-51-46(54-42)57-16-10-29(11-17-57)25-55-18-12-47(13-19-55)14-20-56(21-15-47)31-4-5-32-30(22-31)26-58(44(32)63)37-8-9-39(60)53-43(37)62/h4-7,22-24,28-29,37H,8-21,25-27H2,1-3H3,(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-oxo-3H-isoindol-5-yl]-3,9-diazaspiro[5.5]undecan-9-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-[[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3,9-diazaspiro[5.5]undecan-9-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 911.48 g/mol, XLogP of 5.39, 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-[4-[[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3,9-diazaspiro[5.5]undecan-9-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 175634625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).