(3E,6S,8R,9aR)-8-[tert-butyl(dimethyl)silyl]oxy-6-(4-fluorophenyl)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-8-methyl-1,2,6,7,9,9a-hexahydroquinolizin-4-one

C34H44FN3O3Si — CID 69076074

About (3E,6S,8R,9aR)-8-[tert-butyl(dimethyl)silyl]oxy-6-(4-fluorophenyl)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-8-methyl-1,2,6,7,9,9a-hexahydroquinolizin-4-one

(3E,6S,8R,9aR)-8-[tert-butyl(dimethyl)silyl]oxy-6-(4-fluorophenyl)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-8-methyl-1,2,6,7,9,9a-hexahydroquinolizin-4-one (PubChem CID 69076074) has the molecular formula C34H44FN3O3Si and a molecular weight of 589.83 g/mol. Its IUPAC name is (3E,6S,8R,9aR)-8-[tert-butyl(dimethyl)silyl]oxy-6-(4-fluorophenyl)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-8-methyl-1,2,6,7,9,9a-hexahydroquinolizin-4-one.

Molecular Properties

• Compound Name: (3E,6S,8R,9aR)-8-[tert-butyl(dimethyl)silyl]oxy-6-(4-fluorophenyl)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-8-methyl-1,2,6,7,9,9a-hexahydroquinolizin-4-one
• PubChem CID: 69076074
• Molecular Formula: C34H44FN3O3Si
• Molecular Weight: 589.83 g/mol
• Exact Mass: 589.31
• IUPAC Name: (3E,6S,8R,9aR)-8-[tert-butyl(dimethyl)silyl]oxy-6-(4-fluorophenyl)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-8-methyl-1,2,6,7,9,9a-hexahydroquinolizin-4-one
• SMILES: COc1cc(/C=C2\CC[C@@H]3C[C@@](C)(O[Si](C)(C)C(C)(C)C)C[C@@H](c4ccc(F)cc4)N3C2=O)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C34H44FN3O3Si/c1-23-21-37(22-36-23)29-16-9-24(18-31(29)40-6)17-26-12-15-28-19-34(5,41-42(7,8)33(2,3)4)20-30(38(28)32(26)39)25-10-13-27(35)14-11-25/h9-11,13-14,16-18,21-22,28,30H,12,15,19-20H2,1-8H3/b26-17+/t28-,30+,34-/m1/s1
• InChIKey: DUKLPHMJKYFBFI-OVJJCNHQSA-N
• XLogP: 8.02
• TPSA: 56.59 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.83
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3E,6S,8R,9aR)-8-[tert-butyl(dimethyl)silyl]oxy-6-(4-fluorophenyl)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-8-methyl-1,2,6,7,9,9a-hexahydroquinolizin-4-one?

The IUPAC name of (3E,6S,8R,9aR)-8-[tert-butyl(dimethyl)silyl]oxy-6-(4-fluorophenyl)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-8-methyl-1,2,6,7,9,9a-hexahydroquinolizin-4-one (CID 69076074) is (3E,6S,8R,9aR)-8-[tert-butyl(dimethyl)silyl]oxy-6-(4-fluorophenyl)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-8-methyl-1,2,6,7,9,9a-hexahydroquinolizin-4-one.

What is the SMILES notation for (3E,6S,8R,9aR)-8-[tert-butyl(dimethyl)silyl]oxy-6-(4-fluorophenyl)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-8-methyl-1,2,6,7,9,9a-hexahydroquinolizin-4-one?

The canonical SMILES for (3E,6S,8R,9aR)-8-[tert-butyl(dimethyl)silyl]oxy-6-(4-fluorophenyl)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-8-methyl-1,2,6,7,9,9a-hexahydroquinolizin-4-one is COc1cc(/C=C2\CC[C@@H]3C[C@@](C)(O[Si](C)(C)C(C)(C)C)C[C@@H](c4ccc(F)cc4)N3C2=O)ccc1-n1cnc(C)c1.

What is the InChIKey of (3E,6S,8R,9aR)-8-[tert-butyl(dimethyl)silyl]oxy-6-(4-fluorophenyl)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-8-methyl-1,2,6,7,9,9a-hexahydroquinolizin-4-one?

The InChIKey is DUKLPHMJKYFBFI-OVJJCNHQSA-N. The full InChI is InChI=1S/C34H44FN3O3Si/c1-23-21-37(22-36-23)29-16-9-24(18-31(29)40-6)17-26-12-15-28-19-34(5,41-42(7,8)33(2,3)4)20-30(38(28)32(26)39)25-10-13-27(35)14-11-25/h9-11,13-14,16-18,21-22,28,30H,12,15,19-20H2,1-8H3/b26-17+/t28-,30+,34-/m1/s1.

What are the key properties of (3E,6S,8R,9aR)-8-[tert-butyl(dimethyl)silyl]oxy-6-(4-fluorophenyl)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-8-methyl-1,2,6,7,9,9a-hexahydroquinolizin-4-one?

(3E,6S,8R,9aR)-8-[tert-butyl(dimethyl)silyl]oxy-6-(4-fluorophenyl)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-8-methyl-1,2,6,7,9,9a-hexahydroquinolizin-4-one has a molecular weight of 589.83 g/mol, XLogP of 8.02, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,6S,8R,9aR)-8-[tert-butyl(dimethyl)silyl]oxy-6-(4-fluorophenyl)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-8-methyl-1,2,6,7,9,9a-hexahydroquinolizin-4-one is sourced from PubChem (CID 69076074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).