tert-butyl 5-[7-[4-[5-chloro-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-3,3-dimethyl-1,3-azasilolidine-1-carboxylate

C40H47ClN6O4Si — CID 78102186

About tert-butyl 5-[7-[4-[5-chloro-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-3,3-dimethyl-1,3-azasilolidine-1-carboxylate

tert-butyl 5-[7-[4-[5-chloro-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-3,3-dimethyl-1,3-azasilolidine-1-carboxylate (PubChem CID 78102186) has the molecular formula C40H47ClN6O4Si and a molecular weight of 739.39 g/mol. Its IUPAC name is tert-butyl 5-[7-[4-[5-chloro-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-3,3-dimethyl-1,3-azasilolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-[7-[4-[5-chloro-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-3,3-dimethyl-1,3-azasilolidine-1-carboxylate
• PubChem CID: 78102186
• Molecular Formula: C40H47ClN6O4Si
• Molecular Weight: 739.39 g/mol
• Exact Mass: 738.31
• IUPAC Name: tert-butyl 5-[7-[4-[5-chloro-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-3,3-dimethyl-1,3-azasilolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C[Si](C)(C)CC1c1nc2c(ccc3cc(-c4ccc(-c5nc(C6CC7CC7N6C(=O)OC(C)(C)C)[nH]c5Cl)cc4)ccc32)[nH]1
• InChI: InChI=1S/C40H47ClN6O4Si/c1-39(2,3)50-37(48)46-21-52(7,8)20-31(46)36-42-28-16-14-25-17-24(13-15-27(25)33(28)44-36)22-9-11-23(12-10-22)32-34(41)45-35(43-32)30-19-26-18-29(26)47(30)38(49)51-40(4,5)6/h9-17,26,29-31H,18-21H2,1-8H3,(H,42,44)(H,43,45)
• InChIKey: UHFHDMCZKCFWML-UHFFFAOYSA-N
• XLogP: 10.04
• TPSA: 116.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.39
LogP ≤ 5	10.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[7-[4-[5-chloro-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-3,3-dimethyl-1,3-azasilolidine-1-carboxylate?

The IUPAC name of tert-butyl 5-[7-[4-[5-chloro-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-3,3-dimethyl-1,3-azasilolidine-1-carboxylate (CID 78102186) is tert-butyl 5-[7-[4-[5-chloro-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-3,3-dimethyl-1,3-azasilolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 5-[7-[4-[5-chloro-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-3,3-dimethyl-1,3-azasilolidine-1-carboxylate?

The canonical SMILES for tert-butyl 5-[7-[4-[5-chloro-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-3,3-dimethyl-1,3-azasilolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[Si](C)(C)CC1c1nc2c(ccc3cc(-c4ccc(-c5nc(C6CC7CC7N6C(=O)OC(C)(C)C)[nH]c5Cl)cc4)ccc32)[nH]1.

What is the InChIKey of tert-butyl 5-[7-[4-[5-chloro-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-3,3-dimethyl-1,3-azasilolidine-1-carboxylate?

The InChIKey is UHFHDMCZKCFWML-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H47ClN6O4Si/c1-39(2,3)50-37(48)46-21-52(7,8)20-31(46)36-42-28-16-14-25-17-24(13-15-27(25)33(28)44-36)22-9-11-23(12-10-22)32-34(41)45-35(43-32)30-19-26-18-29(26)47(30)38(49)51-40(4,5)6/h9-17,26,29-31H,18-21H2,1-8H3,(H,42,44)(H,43,45).

What are the key properties of tert-butyl 5-[7-[4-[5-chloro-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-3,3-dimethyl-1,3-azasilolidine-1-carboxylate?

tert-butyl 5-[7-[4-[5-chloro-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-3,3-dimethyl-1,3-azasilolidine-1-carboxylate has a molecular weight of 739.39 g/mol, XLogP of 10.04, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[7-[4-[5-chloro-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-3,3-dimethyl-1,3-azasilolidine-1-carboxylate is sourced from PubChem (CID 78102186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).