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]-1-(2-trimethylsilylethoxymethyl)piperidine-2,6-dione

C58H79F3N6O8Si — CID 176886418

IUPAC3-[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]-1-(2-trimethylsilylethoxymethyl)piperidine-2,6-dione
SMILESCOc1ccc([C@]2(CCN(Cc3ccc(OC4CC5(CCN(CC(=O)N6CCn7c(=O)n(C8CCC(=O)N(COCC[Si](C)(C)C)C8=O)c8cccc6c87)CC5)C4)cc3)CC(C)(C)C(F)(F)F)CCOC(C)(C)C2)cc1
InChIInChI=1S/C58H79F3N6O8Si/c1-54(2,58(59,60)61)39-63(28-24-57(25-31-74-55(3,4)38-57)42-14-18-43(72-5)19-15-42)36-41-12-16-44(17-13-41)75-45-34-56(35-45)22-26-62(27-23-56)37-50(69)64-29-30-65-51-46(64)10-9-11-47(51)67(53(65)71)48-20-21-49(68)66(52(48)70)40-73-32-33-76(6,7)8/h9-19,45,48H,20-40H2,1-8H3/t48?,57-/m1/s1
InChIKeyLVXPZHPJMHCHGR-RJTNTUPDSA-N
MW1073.38 g/mol
LogP9.79
Rot. Bonds19

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]-1-(2-trimethylsilylethoxymethyl)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]-1-(2-trimethylsilylethoxymethyl)piperidine-2,6-dione (PubChem CID 176886418) has the molecular formula C58H79F3N6O8Si and a molecular weight of 1073.38 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]-1-(2-trimethylsilylethoxymethyl)piperidine-2,6-dione.

Molecular Properties

Compound Name3-[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]-1-(2-trimethylsilylethoxymethyl)piperidine-2,6-dione
PubChem CID176886418
Molecular FormulaC58H79F3N6O8Si
Molecular Weight1073.38 g/mol
Exact Mass1072.57
IUPAC Name3-[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]-1-(2-trimethylsilylethoxymethyl)piperidine-2,6-dione
SMILESCOc1ccc([C@]2(CCN(Cc3ccc(OC4CC5(CCN(CC(=O)N6CCn7c(=O)n(C8CCC(=O)N(COCC[Si](C)(C)C)C8=O)c8cccc6c87)CC5)C4)cc3)CC(C)(C)C(F)(F)F)CCOC(C)(C)C2)cc1
InChIInChI=1S/C58H79F3N6O8Si/c1-54(2,58(59,60)61)39-63(28-24-57(25-31-74-55(3,4)38-57)42-14-18-43(72-5)19-15-42)36-41-12-16-44(17-13-41)75-45-34-56(35-45)22-26-62(27-23-56)37-50(69)64-29-30-65-51-46(64)10-9-11-47(51)67(53(65)71)48-20-21-49(68)66(52(48)70)40-73-32-33-76(6,7)8/h9-19,45,48H,20-40H2,1-8H3/t48?,57-/m1/s1
InChIKeyLVXPZHPJMHCHGR-RJTNTUPDSA-N
XLogP9.79
TPSA128.02 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001073.38
LogP ≤ 59.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 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]-1-(2-trimethylsilylethoxymethyl)piperidine-2,6-dione with MolForge

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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]-1-(2-trimethylsilylethoxymethyl)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]-1-(2-trimethylsilylethoxymethyl)piperidine-2,6-dione (CID 176886418) 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]-1-(2-trimethylsilylethoxymethyl)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]-1-(2-trimethylsilylethoxymethyl)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]-1-(2-trimethylsilylethoxymethyl)piperidine-2,6-dione is COc1ccc([C@]2(CCN(Cc3ccc(OC4CC5(CCN(CC(=O)N6CCn7c(=O)n(C8CCC(=O)N(COCC[Si](C)(C)C)C8=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]-1-(2-trimethylsilylethoxymethyl)piperidine-2,6-dione?
The InChIKey is LVXPZHPJMHCHGR-RJTNTUPDSA-N. The full InChI is InChI=1S/C58H79F3N6O8Si/c1-54(2,58(59,60)61)39-63(28-24-57(25-31-74-55(3,4)38-57)42-14-18-43(72-5)19-15-42)36-41-12-16-44(17-13-41)75-45-34-56(35-45)22-26-62(27-23-56)37-50(69)64-29-30-65-51-46(64)10-9-11-47(51)67(53(65)71)48-20-21-49(68)66(52(48)70)40-73-32-33-76(6,7)8/h9-19,45,48H,20-40H2,1-8H3/t48?,57-/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]-1-(2-trimethylsilylethoxymethyl)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]-1-(2-trimethylsilylethoxymethyl)piperidine-2,6-dione has a molecular weight of 1073.38 g/mol, XLogP of 9.79, 19 rotatable bonds, 0 hydrogen bond donors, and 12 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]-1-(2-trimethylsilylethoxymethyl)piperidine-2,6-dione is sourced from PubChem (CID 176886418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).