(3Z)-8-[tert-butyl(dimethyl)silyl]oxy-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-phenyl-2,6,7,8,9,9a-hexahydro-1H-quinolizin-4-one

C33H43N3O3Si — CID 70662709

About (3Z)-8-[tert-butyl(dimethyl)silyl]oxy-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-phenyl-2,6,7,8,9,9a-hexahydro-1H-quinolizin-4-one

(3Z)-8-[tert-butyl(dimethyl)silyl]oxy-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-phenyl-2,6,7,8,9,9a-hexahydro-1H-quinolizin-4-one (PubChem CID 70662709) has the molecular formula C33H43N3O3Si and a molecular weight of 557.81 g/mol. Its IUPAC name is (3Z)-8-[tert-butyl(dimethyl)silyl]oxy-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-phenyl-2,6,7,8,9,9a-hexahydro-1H-quinolizin-4-one.

Molecular Properties

• Compound Name: (3Z)-8-[tert-butyl(dimethyl)silyl]oxy-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-phenyl-2,6,7,8,9,9a-hexahydro-1H-quinolizin-4-one
• PubChem CID: 70662709
• Molecular Formula: C33H43N3O3Si
• Molecular Weight: 557.81 g/mol
• Exact Mass: 557.31
• IUPAC Name: (3Z)-8-[tert-butyl(dimethyl)silyl]oxy-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-phenyl-2,6,7,8,9,9a-hexahydro-1H-quinolizin-4-one
• SMILES: COc1cc(/C=C2/CCC3CC(O[Si](C)(C)C(C)(C)C)CC(c4ccccc4)N3C2=O)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C33H43N3O3Si/c1-23-21-35(22-34-23)29-16-13-24(18-31(29)38-5)17-26-14-15-27-19-28(39-40(6,7)33(2,3)4)20-30(36(27)32(26)37)25-11-9-8-10-12-25/h8-13,16-18,21-22,27-28,30H,14-15,19-20H2,1-7H3/b26-17-
• InChIKey: HEUNJDISVPTWPA-ONUIUJJFSA-N
• XLogP: 7.49
• TPSA: 56.59 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.81
LogP ≤ 5	7.49
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 (3Z)-8-[tert-butyl(dimethyl)silyl]oxy-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-phenyl-2,6,7,8,9,9a-hexahydro-1H-quinolizin-4-one?

The IUPAC name of (3Z)-8-[tert-butyl(dimethyl)silyl]oxy-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-phenyl-2,6,7,8,9,9a-hexahydro-1H-quinolizin-4-one (CID 70662709) is (3Z)-8-[tert-butyl(dimethyl)silyl]oxy-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-phenyl-2,6,7,8,9,9a-hexahydro-1H-quinolizin-4-one.

What is the SMILES notation for (3Z)-8-[tert-butyl(dimethyl)silyl]oxy-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-phenyl-2,6,7,8,9,9a-hexahydro-1H-quinolizin-4-one?

The canonical SMILES for (3Z)-8-[tert-butyl(dimethyl)silyl]oxy-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-phenyl-2,6,7,8,9,9a-hexahydro-1H-quinolizin-4-one is COc1cc(/C=C2/CCC3CC(O[Si](C)(C)C(C)(C)C)CC(c4ccccc4)N3C2=O)ccc1-n1cnc(C)c1.

What is the InChIKey of (3Z)-8-[tert-butyl(dimethyl)silyl]oxy-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-phenyl-2,6,7,8,9,9a-hexahydro-1H-quinolizin-4-one?

The InChIKey is HEUNJDISVPTWPA-ONUIUJJFSA-N. The full InChI is InChI=1S/C33H43N3O3Si/c1-23-21-35(22-34-23)29-16-13-24(18-31(29)38-5)17-26-14-15-27-19-28(39-40(6,7)33(2,3)4)20-30(36(27)32(26)37)25-11-9-8-10-12-25/h8-13,16-18,21-22,27-28,30H,14-15,19-20H2,1-7H3/b26-17-.

What are the key properties of (3Z)-8-[tert-butyl(dimethyl)silyl]oxy-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-phenyl-2,6,7,8,9,9a-hexahydro-1H-quinolizin-4-one?

(3Z)-8-[tert-butyl(dimethyl)silyl]oxy-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-phenyl-2,6,7,8,9,9a-hexahydro-1H-quinolizin-4-one has a molecular weight of 557.81 g/mol, XLogP of 7.49, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-8-[tert-butyl(dimethyl)silyl]oxy-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-phenyl-2,6,7,8,9,9a-hexahydro-1H-quinolizin-4-one is sourced from PubChem (CID 70662709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).