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

C40H49NO3S — CID 156633661

IUPACtert-butyl (7Z)-4-(4-tert-butylphenyl)-7-[(4-tert-butylphenyl)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(C)(C)C)cc3)C2=O)C1c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C40H49NO3S/c1-37(2,3)30-19-15-26(16-20-30)23-29-24-45-25-40(35(29)42)32(27-17-21-31(22-18-27)38(4,5)6)33(36(43)44-39(7,8)9)41-34(40)28-13-11-10-12-14-28/h10-23,32-34,41H,24-25H2,1-9H3/b29-23+
InChIKeyQWGHIFRAUAEOQD-BYNJWEBRSA-N
MW623.90 g/mol
LogP8.81
Rot. Bonds4

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

tert-butyl (7Z)-4-(4-tert-butylphenyl)-7-[(4-tert-butylphenyl)methylidene]-6-oxo-1-phenyl-9-thia-2-azaspiro[4.5]decane-3-carboxylate (PubChem CID 156633661) has the molecular formula C40H49NO3S and a molecular weight of 623.90 g/mol. Its IUPAC name is tert-butyl (7Z)-4-(4-tert-butylphenyl)-7-[(4-tert-butylphenyl)methylidene]-6-oxo-1-phenyl-9-thia-2-azaspiro[4.5]decane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (7Z)-4-(4-tert-butylphenyl)-7-[(4-tert-butylphenyl)methylidene]-6-oxo-1-phenyl-9-thia-2-azaspiro[4.5]decane-3-carboxylate
PubChem CID156633661
Molecular FormulaC40H49NO3S
Molecular Weight623.90 g/mol
Exact Mass623.34
IUPAC Nametert-butyl (7Z)-4-(4-tert-butylphenyl)-7-[(4-tert-butylphenyl)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(C)(C)C)cc3)C2=O)C1c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C40H49NO3S/c1-37(2,3)30-19-15-26(16-20-30)23-29-24-45-25-40(35(29)42)32(27-17-21-31(22-18-27)38(4,5)6)33(36(43)44-39(7,8)9)41-34(40)28-13-11-10-12-14-28/h10-23,32-34,41H,24-25H2,1-9H3/b29-23+
InChIKeyQWGHIFRAUAEOQD-BYNJWEBRSA-N
XLogP8.81
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.90
LogP ≤ 58.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (7Z)-4-(4-tert-butylphenyl)-7-[(4-tert-butylphenyl)methylidene]-6-oxo-1-phenyl-9-thia-2-azaspiro[4.5]decane-3-carboxylate?
The IUPAC name of tert-butyl (7Z)-4-(4-tert-butylphenyl)-7-[(4-tert-butylphenyl)methylidene]-6-oxo-1-phenyl-9-thia-2-azaspiro[4.5]decane-3-carboxylate (CID 156633661) is tert-butyl (7Z)-4-(4-tert-butylphenyl)-7-[(4-tert-butylphenyl)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-tert-butylphenyl)-7-[(4-tert-butylphenyl)methylidene]-6-oxo-1-phenyl-9-thia-2-azaspiro[4.5]decane-3-carboxylate?
The canonical SMILES for tert-butyl (7Z)-4-(4-tert-butylphenyl)-7-[(4-tert-butylphenyl)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(C)(C)C)cc3)C2=O)C1c1ccc(C(C)(C)C)cc1.
What is the InChIKey of tert-butyl (7Z)-4-(4-tert-butylphenyl)-7-[(4-tert-butylphenyl)methylidene]-6-oxo-1-phenyl-9-thia-2-azaspiro[4.5]decane-3-carboxylate?
The InChIKey is QWGHIFRAUAEOQD-BYNJWEBRSA-N. The full InChI is InChI=1S/C40H49NO3S/c1-37(2,3)30-19-15-26(16-20-30)23-29-24-45-25-40(35(29)42)32(27-17-21-31(22-18-27)38(4,5)6)33(36(43)44-39(7,8)9)41-34(40)28-13-11-10-12-14-28/h10-23,32-34,41H,24-25H2,1-9H3/b29-23+.
What are the key properties of tert-butyl (7Z)-4-(4-tert-butylphenyl)-7-[(4-tert-butylphenyl)methylidene]-6-oxo-1-phenyl-9-thia-2-azaspiro[4.5]decane-3-carboxylate?
tert-butyl (7Z)-4-(4-tert-butylphenyl)-7-[(4-tert-butylphenyl)methylidene]-6-oxo-1-phenyl-9-thia-2-azaspiro[4.5]decane-3-carboxylate has a molecular weight of 623.90 g/mol, XLogP of 8.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (7Z)-4-(4-tert-butylphenyl)-7-[(4-tert-butylphenyl)methylidene]-6-oxo-1-phenyl-9-thia-2-azaspiro[4.5]decane-3-carboxylate is sourced from PubChem (CID 156633661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).