tert-butyl 6-[2-[2-(4-cyanophenyl)-2-oxoethylidene]-4-(3-methylbut-2-enyl)-5-oxo-4-(pyridin-4-ylmethyl)imidazolidin-1-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

C33H37N5O4 — CID 70224669

About tert-butyl 6-[2-[2-(4-cyanophenyl)-2-oxoethylidene]-4-(3-methylbut-2-enyl)-5-oxo-4-(pyridin-4-ylmethyl)imidazolidin-1-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

tert-butyl 6-[2-[2-(4-cyanophenyl)-2-oxoethylidene]-4-(3-methylbut-2-enyl)-5-oxo-4-(pyridin-4-ylmethyl)imidazolidin-1-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 70224669) has the molecular formula C33H37N5O4 and a molecular weight of 567.69 g/mol. Its IUPAC name is tert-butyl 6-[2-[2-(4-cyanophenyl)-2-oxoethylidene]-4-(3-methylbut-2-enyl)-5-oxo-4-(pyridin-4-ylmethyl)imidazolidin-1-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 6-[2-[2-(4-cyanophenyl)-2-oxoethylidene]-4-(3-methylbut-2-enyl)-5-oxo-4-(pyridin-4-ylmethyl)imidazolidin-1-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
• PubChem CID: 70224669
• Molecular Formula: C33H37N5O4
• Molecular Weight: 567.69 g/mol
• Exact Mass: 567.28
• IUPAC Name: tert-butyl 6-[2-[2-(4-cyanophenyl)-2-oxoethylidene]-4-(3-methylbut-2-enyl)-5-oxo-4-(pyridin-4-ylmethyl)imidazolidin-1-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
• SMILES: CC(C)=CCC1(Cc2ccncc2)NC(=CC(=O)c2ccc(C#N)cc2)N(C2C3CN(C(=O)OC(C)(C)C)CC32)C1=O
• InChI: InChI=1S/C33H37N5O4/c1-21(2)10-13-33(17-22-11-14-35-15-12-22)30(40)38(28(36-33)16-27(39)24-8-6-23(18-34)7-9-24)29-25-19-37(20-26(25)29)31(41)42-32(3,4)5/h6-12,14-16,25-26,29,36H,13,17,19-20H2,1-5H3
• InChIKey: BJCONOQXYLLRQI-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 115.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.69
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-(3-methylbut-2-enyl)-5-oxo-4-(pyridin-4-ylmethyl)imidazolidin-1-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?

The IUPAC name of tert-butyl 6-[2-[2-(4-cyanophenyl)-2-oxoethylidene]-4-(3-methylbut-2-enyl)-5-oxo-4-(pyridin-4-ylmethyl)imidazolidin-1-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 70224669) is tert-butyl 6-[2-[2-(4-cyanophenyl)-2-oxoethylidene]-4-(3-methylbut-2-enyl)-5-oxo-4-(pyridin-4-ylmethyl)imidazolidin-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-(3-methylbut-2-enyl)-5-oxo-4-(pyridin-4-ylmethyl)imidazolidin-1-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?

The canonical SMILES for tert-butyl 6-[2-[2-(4-cyanophenyl)-2-oxoethylidene]-4-(3-methylbut-2-enyl)-5-oxo-4-(pyridin-4-ylmethyl)imidazolidin-1-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is CC(C)=CCC1(Cc2ccncc2)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-(3-methylbut-2-enyl)-5-oxo-4-(pyridin-4-ylmethyl)imidazolidin-1-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?

The InChIKey is BJCONOQXYLLRQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N5O4/c1-21(2)10-13-33(17-22-11-14-35-15-12-22)30(40)38(28(36-33)16-27(39)24-8-6-23(18-34)7-9-24)29-25-19-37(20-26(25)29)31(41)42-32(3,4)5/h6-12,14-16,25-26,29,36H,13,17,19-20H2,1-5H3.

What are the key properties of tert-butyl 6-[2-[2-(4-cyanophenyl)-2-oxoethylidene]-4-(3-methylbut-2-enyl)-5-oxo-4-(pyridin-4-ylmethyl)imidazolidin-1-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?

tert-butyl 6-[2-[2-(4-cyanophenyl)-2-oxoethylidene]-4-(3-methylbut-2-enyl)-5-oxo-4-(pyridin-4-ylmethyl)imidazolidin-1-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 567.69 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-[2-[2-(4-cyanophenyl)-2-oxoethylidene]-4-(3-methylbut-2-enyl)-5-oxo-4-(pyridin-4-ylmethyl)imidazolidin-1-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 70224669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).