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

C42H46N6O4Si — CID 78102704

About tert-butyl 3,3-dimethyl-5-[7-[4-[2-(1-phenylmethoxycarbonylpyrrolidin-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-phenylmethoxycarbonylpyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-1,3-azasilolidine-1-carboxylate (PubChem CID 78102704) has the molecular formula C42H46N6O4Si and a molecular weight of 726.95 g/mol. Its IUPAC name is tert-butyl 3,3-dimethyl-5-[7-[4-[2-(1-phenylmethoxycarbonylpyrrolidin-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-phenylmethoxycarbonylpyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-1,3-azasilolidine-1-carboxylate
• PubChem CID: 78102704
• Molecular Formula: C42H46N6O4Si
• Molecular Weight: 726.95 g/mol
• Exact Mass: 726.33
• IUPAC Name: tert-butyl 3,3-dimethyl-5-[7-[4-[2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-1,3-azasilolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C[Si](C)(C)CC1c1nc2c(ccc3cc(-c4ccc(-c5cnc(C6CCCN6C(=O)OCc6ccccc6)[nH]5)cc4)ccc32)[nH]1
• InChI: InChI=1S/C42H46N6O4Si/c1-42(2,3)52-41(50)48-26-53(4,5)25-36(48)39-44-33-20-18-31-22-30(17-19-32(31)37(33)46-39)28-13-15-29(16-14-28)34-23-43-38(45-34)35-12-9-21-47(35)40(49)51-24-27-10-7-6-8-11-27/h6-8,10-11,13-20,22-23,35-36H,9,12,21,24-26H2,1-5H3,(H,43,45)(H,44,46)
• InChIKey: CFQSVZWOYOQCMS-UHFFFAOYSA-N
• XLogP: 9.79
• TPSA: 116.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.95
LogP ≤ 5	9.79
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-phenylmethoxycarbonylpyrrolidin-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-phenylmethoxycarbonylpyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-1,3-azasilolidine-1-carboxylate (CID 78102704) is tert-butyl 3,3-dimethyl-5-[7-[4-[2-(1-phenylmethoxycarbonylpyrrolidin-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-phenylmethoxycarbonylpyrrolidin-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-phenylmethoxycarbonylpyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-1,3-azasilolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[Si](C)(C)CC1c1nc2c(ccc3cc(-c4ccc(-c5cnc(C6CCCN6C(=O)OCc6ccccc6)[nH]5)cc4)ccc32)[nH]1.

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

The InChIKey is CFQSVZWOYOQCMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46N6O4Si/c1-42(2,3)52-41(50)48-26-53(4,5)25-36(48)39-44-33-20-18-31-22-30(17-19-32(31)37(33)46-39)28-13-15-29(16-14-28)34-23-43-38(45-34)35-12-9-21-47(35)40(49)51-24-27-10-7-6-8-11-27/h6-8,10-11,13-20,22-23,35-36H,9,12,21,24-26H2,1-5H3,(H,43,45)(H,44,46).

What are the key properties of tert-butyl 3,3-dimethyl-5-[7-[4-[2-(1-phenylmethoxycarbonylpyrrolidin-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-phenylmethoxycarbonylpyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-1,3-azasilolidine-1-carboxylate has a molecular weight of 726.95 g/mol, XLogP of 9.79, 6 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-phenylmethoxycarbonylpyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-1,3-azasilolidine-1-carboxylate is sourced from PubChem (CID 78102704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).