3-[5-[7-[[1-[[2,6-dimethoxy-4-[2-methyl-6-[(2S)-2-methylazetidin-1-yl]-1-oxo-2,7-naphthyridin-4-yl]phenyl]methyl]azetidin-3-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C46H54N8O6 — CID 169241803

About 3-[5-[7-[[1-[[2,6-dimethoxy-4-[2-methyl-6-[(2S)-2-methylazetidin-1-yl]-1-oxo-2,7-naphthyridin-4-yl]phenyl]methyl]azetidin-3-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[5-[7-[[1-[[2,6-dimethoxy-4-[2-methyl-6-[(2S)-2-methylazetidin-1-yl]-1-oxo-2,7-naphthyridin-4-yl]phenyl]methyl]azetidin-3-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 169241803) has the molecular formula C46H54N8O6 and a molecular weight of 814.99 g/mol. Its IUPAC name is 3-[5-[7-[[1-[[2,6-dimethoxy-4-[2-methyl-6-[(2S)-2-methylazetidin-1-yl]-1-oxo-2,7-naphthyridin-4-yl]phenyl]methyl]azetidin-3-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-[7-[[1-[[2,6-dimethoxy-4-[2-methyl-6-[(2S)-2-methylazetidin-1-yl]-1-oxo-2,7-naphthyridin-4-yl]phenyl]methyl]azetidin-3-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 169241803
• Molecular Formula: C46H54N8O6
• Molecular Weight: 814.99 g/mol
• Exact Mass: 814.42
• IUPAC Name: 3-[5-[7-[[1-[[2,6-dimethoxy-4-[2-methyl-6-[(2S)-2-methylazetidin-1-yl]-1-oxo-2,7-naphthyridin-4-yl]phenyl]methyl]azetidin-3-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: COc1cc(-c2cn(C)c(=O)c3cnc(N4CC[C@@H]4C)cc23)cc(OC)c1CN1CC(CN2CCC3(CC2)CN(c2ccc4c(c2)C(=O)N(C2CCC(=O)NC2=O)C4)C3)C1
• InChI: InChI=1S/C46H54N8O6/c1-28-9-12-53(28)41-18-34-35(19-47-41)44(57)49(2)24-36(34)31-15-39(59-3)37(40(16-31)60-4)25-51-21-29(22-51)20-50-13-10-46(11-14-50)26-52(27-46)32-6-5-30-23-54(45(58)33(30)17-32)38-7-8-42(55)48-43(38)56/h5-6,15-19,24,28-29,38H,7-14,20-23,25-27H2,1-4H3,(H,48,55,56)/t28-,38?/m0/s1
• InChIKey: DMAPYYPIEFORAW-XRTOLJPQSA-N
• XLogP: 4.01
• TPSA: 132.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.99
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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 3-[5-[7-[[1-[[2,6-dimethoxy-4-[2-methyl-6-[(2S)-2-methylazetidin-1-yl]-1-oxo-2,7-naphthyridin-4-yl]phenyl]methyl]azetidin-3-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-[7-[[1-[[2,6-dimethoxy-4-[2-methyl-6-[(2S)-2-methylazetidin-1-yl]-1-oxo-2,7-naphthyridin-4-yl]phenyl]methyl]azetidin-3-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 169241803) is 3-[5-[7-[[1-[[2,6-dimethoxy-4-[2-methyl-6-[(2S)-2-methylazetidin-1-yl]-1-oxo-2,7-naphthyridin-4-yl]phenyl]methyl]azetidin-3-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[5-[7-[[1-[[2,6-dimethoxy-4-[2-methyl-6-[(2S)-2-methylazetidin-1-yl]-1-oxo-2,7-naphthyridin-4-yl]phenyl]methyl]azetidin-3-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[5-[7-[[1-[[2,6-dimethoxy-4-[2-methyl-6-[(2S)-2-methylazetidin-1-yl]-1-oxo-2,7-naphthyridin-4-yl]phenyl]methyl]azetidin-3-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is COc1cc(-c2cn(C)c(=O)c3cnc(N4CC[C@@H]4C)cc23)cc(OC)c1CN1CC(CN2CCC3(CC2)CN(c2ccc4c(c2)C(=O)N(C2CCC(=O)NC2=O)C4)C3)C1.

What is the InChIKey of 3-[5-[7-[[1-[[2,6-dimethoxy-4-[2-methyl-6-[(2S)-2-methylazetidin-1-yl]-1-oxo-2,7-naphthyridin-4-yl]phenyl]methyl]azetidin-3-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is DMAPYYPIEFORAW-XRTOLJPQSA-N. The full InChI is InChI=1S/C46H54N8O6/c1-28-9-12-53(28)41-18-34-35(19-47-41)44(57)49(2)24-36(34)31-15-39(59-3)37(40(16-31)60-4)25-51-21-29(22-51)20-50-13-10-46(11-14-50)26-52(27-46)32-6-5-30-23-54(45(58)33(30)17-32)38-7-8-42(55)48-43(38)56/h5-6,15-19,24,28-29,38H,7-14,20-23,25-27H2,1-4H3,(H,48,55,56)/t28-,38?/m0/s1.

What are the key properties of 3-[5-[7-[[1-[[2,6-dimethoxy-4-[2-methyl-6-[(2S)-2-methylazetidin-1-yl]-1-oxo-2,7-naphthyridin-4-yl]phenyl]methyl]azetidin-3-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[5-[7-[[1-[[2,6-dimethoxy-4-[2-methyl-6-[(2S)-2-methylazetidin-1-yl]-1-oxo-2,7-naphthyridin-4-yl]phenyl]methyl]azetidin-3-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 814.99 g/mol, XLogP of 4.01, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[7-[[1-[[2,6-dimethoxy-4-[2-methyl-6-[(2S)-2-methylazetidin-1-yl]-1-oxo-2,7-naphthyridin-4-yl]phenyl]methyl]azetidin-3-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 169241803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).