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

C39H48N6O4Si — CID 78103041

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

tert-butyl 3,3-dimethyl-5-[7-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-1,3-azasilolidine-1-carboxylate (PubChem CID 78103041) has the molecular formula C39H48N6O4Si and a molecular weight of 692.94 g/mol. Its IUPAC name is tert-butyl 3,3-dimethyl-5-[7-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-1,3-azasilolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3,3-dimethyl-5-[7-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-1,3-azasilolidine-1-carboxylate
• PubChem CID: 78103041
• Molecular Formula: C39H48N6O4Si
• Molecular Weight: 692.94 g/mol
• Exact Mass: 692.35
• IUPAC Name: tert-butyl 3,3-dimethyl-5-[7-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-1,3-azasilolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc4c(ccc5[nH]c(C6C[Si](C)(C)CN6C(=O)OC(C)(C)C)nc54)c3)cc2)[nH]1
• InChI: InChI=1S/C39H48N6O4Si/c1-38(2,3)48-36(46)44-19-9-10-31(44)34-40-21-30(42-34)25-13-11-24(12-14-25)26-15-17-28-27(20-26)16-18-29-33(28)43-35(41-29)32-22-50(7,8)23-45(32)37(47)49-39(4,5)6/h11-18,20-21,31-32H,9-10,19,22-23H2,1-8H3,(H,40,42)(H,41,43)
• InChIKey: LOXSVUOHHFLEEG-UHFFFAOYSA-N
• XLogP: 9.38
• TPSA: 116.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.94
LogP ≤ 5	9.38
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 3,3-dimethyl-5-[7-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-1,3-azasilolidine-1-carboxylate?

The IUPAC name of tert-butyl 3,3-dimethyl-5-[7-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-1,3-azasilolidine-1-carboxylate (CID 78103041) is tert-butyl 3,3-dimethyl-5-[7-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-1,3-azasilolidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 3,3-dimethyl-5-[7-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-1,3-azasilolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc4c(ccc5[nH]c(C6C[Si](C)(C)CN6C(=O)OC(C)(C)C)nc54)c3)cc2)[nH]1.

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

The InChIKey is LOXSVUOHHFLEEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48N6O4Si/c1-38(2,3)48-36(46)44-19-9-10-31(44)34-40-21-30(42-34)25-13-11-24(12-14-25)26-15-17-28-27(20-26)16-18-29-33(28)43-35(41-29)32-22-50(7,8)23-45(32)37(47)49-39(4,5)6/h11-18,20-21,31-32H,9-10,19,22-23H2,1-8H3,(H,40,42)(H,41,43).

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

tert-butyl 3,3-dimethyl-5-[7-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-1,3-azasilolidine-1-carboxylate has a molecular weight of 692.94 g/mol, XLogP of 9.38, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3,3-dimethyl-5-[7-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-1,3-azasilolidine-1-carboxylate is sourced from PubChem (CID 78103041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).