tert-butyl (7Z)-4-(4-cyanophenyl)-7-[(4-cyanophenyl)methylidene]-6-oxo-1-phenyl-9-thia-2-azaspiro[4.5]decane-3-carboxylate

C34H31N3O3S — CID 156633656

IUPACtert-butyl (7Z)-4-(4-cyanophenyl)-7-[(4-cyanophenyl)methylidene]-6-oxo-1-phenyl-9-thia-2-azaspiro[4.5]decane-3-carboxylate
SMILESCC(C)(C)OC(=O)C1NC(c2ccccc2)C2(CSC/C(=C\c3ccc(C#N)cc3)C2=O)C1c1ccc(C#N)cc1
InChIInChI=1S/C34H31N3O3S/c1-33(2,3)40-32(39)29-28(25-15-13-24(19-36)14-16-25)34(30(37-29)26-7-5-4-6-8-26)21-41-20-27(31(34)38)17-22-9-11-23(18-35)12-10-22/h4-17,28-30,37H,20-21H2,1-3H3/b27-17+
InChIKeyWORHQSDARYAYQQ-WPWMEQJKSA-N
MW561.71 g/mol
LogP5.95
Rot. Bonds4

About tert-butyl (7Z)-4-(4-cyanophenyl)-7-[(4-cyanophenyl)methylidene]-6-oxo-1-phenyl-9-thia-2-azaspiro[4.5]decane-3-carboxylate

tert-butyl (7Z)-4-(4-cyanophenyl)-7-[(4-cyanophenyl)methylidene]-6-oxo-1-phenyl-9-thia-2-azaspiro[4.5]decane-3-carboxylate (PubChem CID 156633656) has the molecular formula C34H31N3O3S and a molecular weight of 561.71 g/mol. Its IUPAC name is tert-butyl (7Z)-4-(4-cyanophenyl)-7-[(4-cyanophenyl)methylidene]-6-oxo-1-phenyl-9-thia-2-azaspiro[4.5]decane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (7Z)-4-(4-cyanophenyl)-7-[(4-cyanophenyl)methylidene]-6-oxo-1-phenyl-9-thia-2-azaspiro[4.5]decane-3-carboxylate
PubChem CID156633656
Molecular FormulaC34H31N3O3S
Molecular Weight561.71 g/mol
Exact Mass561.21
IUPAC Nametert-butyl (7Z)-4-(4-cyanophenyl)-7-[(4-cyanophenyl)methylidene]-6-oxo-1-phenyl-9-thia-2-azaspiro[4.5]decane-3-carboxylate
SMILESCC(C)(C)OC(=O)C1NC(c2ccccc2)C2(CSC/C(=C\c3ccc(C#N)cc3)C2=O)C1c1ccc(C#N)cc1
InChIInChI=1S/C34H31N3O3S/c1-33(2,3)40-32(39)29-28(25-15-13-24(19-36)14-16-25)34(30(37-29)26-7-5-4-6-8-26)21-41-20-27(31(34)38)17-22-9-11-23(18-35)12-10-22/h4-17,28-30,37H,20-21H2,1-3H3/b27-17+
InChIKeyWORHQSDARYAYQQ-WPWMEQJKSA-N
XLogP5.95
TPSA102.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.71
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (7Z)-4-(4-cyanophenyl)-7-[(4-cyanophenyl)methylidene]-6-oxo-1-phenyl-9-thia-2-azaspiro[4.5]decane-3-carboxylate?
The IUPAC name of tert-butyl (7Z)-4-(4-cyanophenyl)-7-[(4-cyanophenyl)methylidene]-6-oxo-1-phenyl-9-thia-2-azaspiro[4.5]decane-3-carboxylate (CID 156633656) is tert-butyl (7Z)-4-(4-cyanophenyl)-7-[(4-cyanophenyl)methylidene]-6-oxo-1-phenyl-9-thia-2-azaspiro[4.5]decane-3-carboxylate.
What is the SMILES notation for tert-butyl (7Z)-4-(4-cyanophenyl)-7-[(4-cyanophenyl)methylidene]-6-oxo-1-phenyl-9-thia-2-azaspiro[4.5]decane-3-carboxylate?
The canonical SMILES for tert-butyl (7Z)-4-(4-cyanophenyl)-7-[(4-cyanophenyl)methylidene]-6-oxo-1-phenyl-9-thia-2-azaspiro[4.5]decane-3-carboxylate is CC(C)(C)OC(=O)C1NC(c2ccccc2)C2(CSC/C(=C\c3ccc(C#N)cc3)C2=O)C1c1ccc(C#N)cc1.
What is the InChIKey of tert-butyl (7Z)-4-(4-cyanophenyl)-7-[(4-cyanophenyl)methylidene]-6-oxo-1-phenyl-9-thia-2-azaspiro[4.5]decane-3-carboxylate?
The InChIKey is WORHQSDARYAYQQ-WPWMEQJKSA-N. The full InChI is InChI=1S/C34H31N3O3S/c1-33(2,3)40-32(39)29-28(25-15-13-24(19-36)14-16-25)34(30(37-29)26-7-5-4-6-8-26)21-41-20-27(31(34)38)17-22-9-11-23(18-35)12-10-22/h4-17,28-30,37H,20-21H2,1-3H3/b27-17+.
What are the key properties of tert-butyl (7Z)-4-(4-cyanophenyl)-7-[(4-cyanophenyl)methylidene]-6-oxo-1-phenyl-9-thia-2-azaspiro[4.5]decane-3-carboxylate?
tert-butyl (7Z)-4-(4-cyanophenyl)-7-[(4-cyanophenyl)methylidene]-6-oxo-1-phenyl-9-thia-2-azaspiro[4.5]decane-3-carboxylate has a molecular weight of 561.71 g/mol, XLogP of 5.95, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (7Z)-4-(4-cyanophenyl)-7-[(4-cyanophenyl)methylidene]-6-oxo-1-phenyl-9-thia-2-azaspiro[4.5]decane-3-carboxylate is sourced from PubChem (CID 156633656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).