3-[9-[2-[2-[4-[[2-[(4R)-4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl-(3,3,3-trifluoro-2,2-dimethylpropyl)amino]methyl]phenoxy]-7-azaspiro[3.5]nonan-7-yl]acetyl]-2-oxo-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-yl]piperidine-2,6-dione

C52H65F3N6O7 — CID 176886402

About 3-[9-[2-[2-[4-[[2-[(4R)-4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl-(3,3,3-trifluoro-2,2-dimethylpropyl)amino]methyl]phenoxy]-7-azaspiro[3.5]nonan-7-yl]acetyl]-2-oxo-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-yl]piperidine-2,6-dione

3-[9-[2-[2-[4-[[2-[(4R)-4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl-(3,3,3-trifluoro-2,2-dimethylpropyl)amino]methyl]phenoxy]-7-azaspiro[3.5]nonan-7-yl]acetyl]-2-oxo-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-yl]piperidine-2,6-dione (PubChem CID 176886402) has the molecular formula C52H65F3N6O7 and a molecular weight of 943.12 g/mol. Its IUPAC name is 3-[9-[2-[2-[4-[[2-[(4R)-4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl-(3,3,3-trifluoro-2,2-dimethylpropyl)amino]methyl]phenoxy]-7-azaspiro[3.5]nonan-7-yl]acetyl]-2-oxo-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[9-[2-[2-[4-[[2-[(4R)-4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl-(3,3,3-trifluoro-2,2-dimethylpropyl)amino]methyl]phenoxy]-7-azaspiro[3.5]nonan-7-yl]acetyl]-2-oxo-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-yl]piperidine-2,6-dione
• PubChem CID: 176886402
• Molecular Formula: C52H65F3N6O7
• Molecular Weight: 943.12 g/mol
• Exact Mass: 942.49
• IUPAC Name: 3-[9-[2-[2-[4-[[2-[(4R)-4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl-(3,3,3-trifluoro-2,2-dimethylpropyl)amino]methyl]phenoxy]-7-azaspiro[3.5]nonan-7-yl]acetyl]-2-oxo-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-yl]piperidine-2,6-dione
• SMILES: COc1ccc([C@]2(CCN(Cc3ccc(OC4CC5(CCN(CC(=O)N6CCn7c(=O)n(C8CCC(=O)NC8=O)c8cccc6c87)CC5)C4)cc3)CC(C)(C)C(F)(F)F)CCOC(C)(C)C2)cc1
• InChI: InChI=1S/C52H65F3N6O7/c1-48(2,52(53,54)55)34-58(25-21-51(22-28-67-49(3,4)33-51)36-11-15-37(66-5)16-12-36)31-35-9-13-38(14-10-35)68-39-29-50(30-39)19-23-57(24-20-50)32-44(63)59-26-27-60-45-40(59)7-6-8-41(45)61(47(60)65)42-17-18-43(62)56-46(42)64/h6-16,39,42H,17-34H2,1-5H3,(H,56,62,64)/t42?,51-/m1/s1
• InChIKey: QKLHRCXFGIEPHV-VTUQNKGSSA-N
• XLogP: 7.77
• TPSA: 127.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	943.12
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[9-[2-[2-[4-[[2-[(4R)-4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl-(3,3,3-trifluoro-2,2-dimethylpropyl)amino]methyl]phenoxy]-7-azaspiro[3.5]nonan-7-yl]acetyl]-2-oxo-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-yl]piperidine-2,6-dione?

The IUPAC name of 3-[9-[2-[2-[4-[[2-[(4R)-4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl-(3,3,3-trifluoro-2,2-dimethylpropyl)amino]methyl]phenoxy]-7-azaspiro[3.5]nonan-7-yl]acetyl]-2-oxo-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-yl]piperidine-2,6-dione (CID 176886402) is 3-[9-[2-[2-[4-[[2-[(4R)-4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl-(3,3,3-trifluoro-2,2-dimethylpropyl)amino]methyl]phenoxy]-7-azaspiro[3.5]nonan-7-yl]acetyl]-2-oxo-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[9-[2-[2-[4-[[2-[(4R)-4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl-(3,3,3-trifluoro-2,2-dimethylpropyl)amino]methyl]phenoxy]-7-azaspiro[3.5]nonan-7-yl]acetyl]-2-oxo-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[9-[2-[2-[4-[[2-[(4R)-4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl-(3,3,3-trifluoro-2,2-dimethylpropyl)amino]methyl]phenoxy]-7-azaspiro[3.5]nonan-7-yl]acetyl]-2-oxo-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-yl]piperidine-2,6-dione is COc1ccc([C@]2(CCN(Cc3ccc(OC4CC5(CCN(CC(=O)N6CCn7c(=O)n(C8CCC(=O)NC8=O)c8cccc6c87)CC5)C4)cc3)CC(C)(C)C(F)(F)F)CCOC(C)(C)C2)cc1.

What is the InChIKey of 3-[9-[2-[2-[4-[[2-[(4R)-4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl-(3,3,3-trifluoro-2,2-dimethylpropyl)amino]methyl]phenoxy]-7-azaspiro[3.5]nonan-7-yl]acetyl]-2-oxo-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-yl]piperidine-2,6-dione?

The InChIKey is QKLHRCXFGIEPHV-VTUQNKGSSA-N. The full InChI is InChI=1S/C52H65F3N6O7/c1-48(2,52(53,54)55)34-58(25-21-51(22-28-67-49(3,4)33-51)36-11-15-37(66-5)16-12-36)31-35-9-13-38(14-10-35)68-39-29-50(30-39)19-23-57(24-20-50)32-44(63)59-26-27-60-45-40(59)7-6-8-41(45)61(47(60)65)42-17-18-43(62)56-46(42)64/h6-16,39,42H,17-34H2,1-5H3,(H,56,62,64)/t42?,51-/m1/s1.

What are the key properties of 3-[9-[2-[2-[4-[[2-[(4R)-4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl-(3,3,3-trifluoro-2,2-dimethylpropyl)amino]methyl]phenoxy]-7-azaspiro[3.5]nonan-7-yl]acetyl]-2-oxo-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-yl]piperidine-2,6-dione?

3-[9-[2-[2-[4-[[2-[(4R)-4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl-(3,3,3-trifluoro-2,2-dimethylpropyl)amino]methyl]phenoxy]-7-azaspiro[3.5]nonan-7-yl]acetyl]-2-oxo-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-yl]piperidine-2,6-dione has a molecular weight of 943.12 g/mol, XLogP of 7.77, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[9-[2-[2-[4-[[2-[(4R)-4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl-(3,3,3-trifluoro-2,2-dimethylpropyl)amino]methyl]phenoxy]-7-azaspiro[3.5]nonan-7-yl]acetyl]-2-oxo-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 176886402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).