2-[6-[[5-chloro-2-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-1,3-dihydroisoindol-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]-4-fluoropiperidin-1-yl]-4-pyridinyl]amino]-5-fluoro-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide

C46H54ClF2N9O6 — CID 167217632

About 2-[6-[[5-chloro-2-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-1,3-dihydroisoindol-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]-4-fluoropiperidin-1-yl]-4-pyridinyl]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-hydroxy-1,3-dihydroisoindol-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]-4-fluoropiperidin-1-yl]-4-pyridinyl]amino]-5-fluoro-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide (PubChem CID 167217632) has the molecular formula C46H54ClF2N9O6 and a molecular weight of 902.44 g/mol. Its IUPAC name is 2-[6-[[5-chloro-2-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-1,3-dihydroisoindol-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]-4-fluoropiperidin-1-yl]-4-pyridinyl]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-hydroxy-1,3-dihydroisoindol-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]-4-fluoropiperidin-1-yl]-4-pyridinyl]amino]-5-fluoro-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide
• PubChem CID: 167217632
• Molecular Formula: C46H54ClF2N9O6
• Molecular Weight: 902.44 g/mol
• Exact Mass: 901.39
• IUPAC Name: 2-[6-[[5-chloro-2-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-1,3-dihydroisoindol-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]-4-fluoropiperidin-1-yl]-4-pyridinyl]amino]-5-fluoro-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide
• SMILES: CNC(=O)COc1cc2c(F)c(Nc3cc(N4CCC(F)(CN5CCC6(CC5)CN(c5ccc7c(c5)CN(C5CCC(=O)NC5=O)C7O)C6)CC4)ncc3Cl)ccc2n(C(C)C)c1=O
• InChI: InChI=1S/C46H54ClF2N9O6/c1-27(2)58-35-7-6-33(41(48)31(35)19-37(44(58)63)64-23-40(60)50-3)52-34-20-38(51-21-32(34)47)55-16-12-46(49,13-17-55)26-54-14-10-45(11-15-54)24-56(25-45)29-4-5-30-28(18-29)22-57(43(30)62)36-8-9-39(59)53-42(36)61/h4-7,18-21,27,36,43,62H,8-17,22-26H2,1-3H3,(H,50,60)(H,51,52)(H,53,59,61)
• InChIKey: VQCAQSKZSMQANM-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 164.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	902.44
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'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-hydroxy-1,3-dihydroisoindol-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]-4-fluoropiperidin-1-yl]-4-pyridinyl]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-hydroxy-1,3-dihydroisoindol-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]-4-fluoropiperidin-1-yl]-4-pyridinyl]amino]-5-fluoro-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide (CID 167217632) is 2-[6-[[5-chloro-2-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-1,3-dihydroisoindol-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]-4-fluoropiperidin-1-yl]-4-pyridinyl]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-hydroxy-1,3-dihydroisoindol-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]-4-fluoropiperidin-1-yl]-4-pyridinyl]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-hydroxy-1,3-dihydroisoindol-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]-4-fluoropiperidin-1-yl]-4-pyridinyl]amino]-5-fluoro-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide is CNC(=O)COc1cc2c(F)c(Nc3cc(N4CCC(F)(CN5CCC6(CC5)CN(c5ccc7c(c5)CN(C5CCC(=O)NC5=O)C7O)C6)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-hydroxy-1,3-dihydroisoindol-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]-4-fluoropiperidin-1-yl]-4-pyridinyl]amino]-5-fluoro-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide?

The InChIKey is VQCAQSKZSMQANM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H54ClF2N9O6/c1-27(2)58-35-7-6-33(41(48)31(35)19-37(44(58)63)64-23-40(60)50-3)52-34-20-38(51-21-32(34)47)55-16-12-46(49,13-17-55)26-54-14-10-45(11-15-54)24-56(25-45)29-4-5-30-28(18-29)22-57(43(30)62)36-8-9-39(59)53-42(36)61/h4-7,18-21,27,36,43,62H,8-17,22-26H2,1-3H3,(H,50,60)(H,51,52)(H,53,59,61).

What are the key properties of 2-[6-[[5-chloro-2-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-1,3-dihydroisoindol-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]-4-fluoropiperidin-1-yl]-4-pyridinyl]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-hydroxy-1,3-dihydroisoindol-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]-4-fluoropiperidin-1-yl]-4-pyridinyl]amino]-5-fluoro-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide has a molecular weight of 902.44 g/mol, XLogP of 5.16, 11 rotatable bonds, 4 hydrogen bond donors, and 13 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-hydroxy-1,3-dihydroisoindol-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]-4-fluoropiperidin-1-yl]-4-pyridinyl]amino]-5-fluoro-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide is sourced from PubChem (CID 167217632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).