tert-butyl 6-[2-[2-(4-cyanophenyl)-2-oxoethylidene]-4,4-bis[(3-methylimidazol-4-yl)methyl]-5-oxoimidazolidin-1-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

C32H36N8O4 — CID 70226296

About tert-butyl 6-[2-[2-(4-cyanophenyl)-2-oxoethylidene]-4,4-bis[(3-methylimidazol-4-yl)methyl]-5-oxoimidazolidin-1-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

tert-butyl 6-[2-[2-(4-cyanophenyl)-2-oxoethylidene]-4,4-bis[(3-methylimidazol-4-yl)methyl]-5-oxoimidazolidin-1-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 70226296) has the molecular formula C32H36N8O4 and a molecular weight of 596.69 g/mol. Its IUPAC name is tert-butyl 6-[2-[2-(4-cyanophenyl)-2-oxoethylidene]-4,4-bis[(3-methylimidazol-4-yl)methyl]-5-oxoimidazolidin-1-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 6-[2-[2-(4-cyanophenyl)-2-oxoethylidene]-4,4-bis[(3-methylimidazol-4-yl)methyl]-5-oxoimidazolidin-1-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
• PubChem CID: 70226296
• Molecular Formula: C32H36N8O4
• Molecular Weight: 596.69 g/mol
• Exact Mass: 596.29
• IUPAC Name: tert-butyl 6-[2-[2-(4-cyanophenyl)-2-oxoethylidene]-4,4-bis[(3-methylimidazol-4-yl)methyl]-5-oxoimidazolidin-1-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
• SMILES: Cn1cncc1CC1(Cc2cncn2C)NC(=CC(=O)c2ccc(C#N)cc2)N(C2C3CN(C(=O)OC(C)(C)C)CC32)C1=O
• InChI: InChI=1S/C32H36N8O4/c1-31(2,3)44-30(43)39-16-24-25(17-39)28(24)40-27(10-26(41)21-8-6-20(13-33)7-9-21)36-32(29(40)42,11-22-14-34-18-37(22)4)12-23-15-35-19-38(23)5/h6-10,14-15,18-19,24-25,28,36H,11-12,16-17H2,1-5H3
• InChIKey: KJLDBQZOUBUWKP-UHFFFAOYSA-N
• XLogP: 2.57
• TPSA: 138.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.69
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[2-[2-(4-cyanophenyl)-2-oxoethylidene]-4,4-bis[(3-methylimidazol-4-yl)methyl]-5-oxoimidazolidin-1-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?

The IUPAC name of tert-butyl 6-[2-[2-(4-cyanophenyl)-2-oxoethylidene]-4,4-bis[(3-methylimidazol-4-yl)methyl]-5-oxoimidazolidin-1-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 70226296) is tert-butyl 6-[2-[2-(4-cyanophenyl)-2-oxoethylidene]-4,4-bis[(3-methylimidazol-4-yl)methyl]-5-oxoimidazolidin-1-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.

What is the SMILES notation for tert-butyl 6-[2-[2-(4-cyanophenyl)-2-oxoethylidene]-4,4-bis[(3-methylimidazol-4-yl)methyl]-5-oxoimidazolidin-1-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?

The canonical SMILES for tert-butyl 6-[2-[2-(4-cyanophenyl)-2-oxoethylidene]-4,4-bis[(3-methylimidazol-4-yl)methyl]-5-oxoimidazolidin-1-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is Cn1cncc1CC1(Cc2cncn2C)NC(=CC(=O)c2ccc(C#N)cc2)N(C2C3CN(C(=O)OC(C)(C)C)CC32)C1=O.

What is the InChIKey of tert-butyl 6-[2-[2-(4-cyanophenyl)-2-oxoethylidene]-4,4-bis[(3-methylimidazol-4-yl)methyl]-5-oxoimidazolidin-1-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?

The InChIKey is KJLDBQZOUBUWKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N8O4/c1-31(2,3)44-30(43)39-16-24-25(17-39)28(24)40-27(10-26(41)21-8-6-20(13-33)7-9-21)36-32(29(40)42,11-22-14-34-18-37(22)4)12-23-15-35-19-38(23)5/h6-10,14-15,18-19,24-25,28,36H,11-12,16-17H2,1-5H3.

What are the key properties of tert-butyl 6-[2-[2-(4-cyanophenyl)-2-oxoethylidene]-4,4-bis[(3-methylimidazol-4-yl)methyl]-5-oxoimidazolidin-1-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?

tert-butyl 6-[2-[2-(4-cyanophenyl)-2-oxoethylidene]-4,4-bis[(3-methylimidazol-4-yl)methyl]-5-oxoimidazolidin-1-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 596.69 g/mol, XLogP of 2.57, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-[2-[2-(4-cyanophenyl)-2-oxoethylidene]-4,4-bis[(3-methylimidazol-4-yl)methyl]-5-oxoimidazolidin-1-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 70226296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).