(3E,6S,8R,9aS)-8-[tert-butyl(dimethyl)silyl]oxy-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-(3,4,5-trifluorophenyl)-2,6,7,8,9,9a-hexahydro-1H-quinolizin-4-one

C33H40F3N3O3Si — CID 69068868

IUPAC(3E,6S,8R,9aS)-8-[tert-butyl(dimethyl)silyl]oxy-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-(3,4,5-trifluorophenyl)-2,6,7,8,9,9a-hexahydro-1H-quinolizin-4-one
SMILESCOc1cc(/C=C2\CC[C@H]3C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H](c4cc(F)c(F)c(F)c4)N3C2=O)ccc1-n1cnc(C)c1
InChIInChI=1S/C33H40F3N3O3Si/c1-20-18-38(19-37-20)28-11-8-21(13-30(28)41-5)12-22-9-10-24-16-25(42-43(6,7)33(2,3)4)17-29(39(24)32(22)40)23-14-26(34)31(36)27(35)15-23/h8,11-15,18-19,24-25,29H,9-10,16-17H2,1-7H3/b22-12+/t24-,25+,29-/m0/s1
InChIKeyMFZQYZUCERJIHF-PWYAYMABSA-N
MW611.78 g/mol
LogP7.91
Rot. Bonds6

About (3E,6S,8R,9aS)-8-[tert-butyl(dimethyl)silyl]oxy-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-(3,4,5-trifluorophenyl)-2,6,7,8,9,9a-hexahydro-1H-quinolizin-4-one

(3E,6S,8R,9aS)-8-[tert-butyl(dimethyl)silyl]oxy-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-(3,4,5-trifluorophenyl)-2,6,7,8,9,9a-hexahydro-1H-quinolizin-4-one (PubChem CID 69068868) has the molecular formula C33H40F3N3O3Si and a molecular weight of 611.78 g/mol. Its IUPAC name is (3E,6S,8R,9aS)-8-[tert-butyl(dimethyl)silyl]oxy-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-(3,4,5-trifluorophenyl)-2,6,7,8,9,9a-hexahydro-1H-quinolizin-4-one.

Molecular Properties

Compound Name(3E,6S,8R,9aS)-8-[tert-butyl(dimethyl)silyl]oxy-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-(3,4,5-trifluorophenyl)-2,6,7,8,9,9a-hexahydro-1H-quinolizin-4-one
PubChem CID69068868
Molecular FormulaC33H40F3N3O3Si
Molecular Weight611.78 g/mol
Exact Mass611.28
IUPAC Name(3E,6S,8R,9aS)-8-[tert-butyl(dimethyl)silyl]oxy-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-(3,4,5-trifluorophenyl)-2,6,7,8,9,9a-hexahydro-1H-quinolizin-4-one
SMILESCOc1cc(/C=C2\CC[C@H]3C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H](c4cc(F)c(F)c(F)c4)N3C2=O)ccc1-n1cnc(C)c1
InChIInChI=1S/C33H40F3N3O3Si/c1-20-18-38(19-37-20)28-11-8-21(13-30(28)41-5)12-22-9-10-24-16-25(42-43(6,7)33(2,3)4)17-29(39(24)32(22)40)23-14-26(34)31(36)27(35)15-23/h8,11-15,18-19,24-25,29H,9-10,16-17H2,1-7H3/b22-12+/t24-,25+,29-/m0/s1
InChIKeyMFZQYZUCERJIHF-PWYAYMABSA-N
XLogP7.91
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.78
LogP ≤ 57.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E,6S,8R,9aS)-8-[tert-butyl(dimethyl)silyl]oxy-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-(3,4,5-trifluorophenyl)-2,6,7,8,9,9a-hexahydro-1H-quinolizin-4-one?
The IUPAC name of (3E,6S,8R,9aS)-8-[tert-butyl(dimethyl)silyl]oxy-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-(3,4,5-trifluorophenyl)-2,6,7,8,9,9a-hexahydro-1H-quinolizin-4-one (CID 69068868) is (3E,6S,8R,9aS)-8-[tert-butyl(dimethyl)silyl]oxy-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-(3,4,5-trifluorophenyl)-2,6,7,8,9,9a-hexahydro-1H-quinolizin-4-one.
What is the SMILES notation for (3E,6S,8R,9aS)-8-[tert-butyl(dimethyl)silyl]oxy-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-(3,4,5-trifluorophenyl)-2,6,7,8,9,9a-hexahydro-1H-quinolizin-4-one?
The canonical SMILES for (3E,6S,8R,9aS)-8-[tert-butyl(dimethyl)silyl]oxy-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-(3,4,5-trifluorophenyl)-2,6,7,8,9,9a-hexahydro-1H-quinolizin-4-one is COc1cc(/C=C2\CC[C@H]3C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H](c4cc(F)c(F)c(F)c4)N3C2=O)ccc1-n1cnc(C)c1.
What is the InChIKey of (3E,6S,8R,9aS)-8-[tert-butyl(dimethyl)silyl]oxy-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-(3,4,5-trifluorophenyl)-2,6,7,8,9,9a-hexahydro-1H-quinolizin-4-one?
The InChIKey is MFZQYZUCERJIHF-PWYAYMABSA-N. The full InChI is InChI=1S/C33H40F3N3O3Si/c1-20-18-38(19-37-20)28-11-8-21(13-30(28)41-5)12-22-9-10-24-16-25(42-43(6,7)33(2,3)4)17-29(39(24)32(22)40)23-14-26(34)31(36)27(35)15-23/h8,11-15,18-19,24-25,29H,9-10,16-17H2,1-7H3/b22-12+/t24-,25+,29-/m0/s1.
What are the key properties of (3E,6S,8R,9aS)-8-[tert-butyl(dimethyl)silyl]oxy-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-(3,4,5-trifluorophenyl)-2,6,7,8,9,9a-hexahydro-1H-quinolizin-4-one?
(3E,6S,8R,9aS)-8-[tert-butyl(dimethyl)silyl]oxy-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-(3,4,5-trifluorophenyl)-2,6,7,8,9,9a-hexahydro-1H-quinolizin-4-one has a molecular weight of 611.78 g/mol, XLogP of 7.91, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,6S,8R,9aS)-8-[tert-butyl(dimethyl)silyl]oxy-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-(3,4,5-trifluorophenyl)-2,6,7,8,9,9a-hexahydro-1H-quinolizin-4-one is sourced from PubChem (CID 69068868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).