1'-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N'-hydroxy-2'-oxospiro[2,3-dihydroindene-1,4'-pyrrolidine]-4-carboximidamide;3-cyanobenzoic acid;bis(3-[3-[1'-(2-hydroxyethyl)-2'-oxospiro[2,3-dihydroindene-1,4'-pyrrolidine]-4-yl]-1,2,4-oxadiazol-5-yl]benzonitrile)

C75H78N12O11Si — CID 162170565

About 1'-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N'-hydroxy-2'-oxospiro[2,3-dihydroindene-1,4'-pyrrolidine]-4-carboximidamide;3-cyanobenzoic acid;bis(3-[3-[1'-(2-hydroxyethyl)-2'-oxospiro[2,3-dihydroindene-1,4'-pyrrolidine]-4-yl]-1,2,4-oxadiazol-5-yl]benzonitrile)

1'-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N'-hydroxy-2'-oxospiro[2,3-dihydroindene-1,4'-pyrrolidine]-4-carboximidamide;3-cyanobenzoic acid;bis(3-[3-[1'-(2-hydroxyethyl)-2'-oxospiro[2,3-dihydroindene-1,4'-pyrrolidine]-4-yl]-1,2,4-oxadiazol-5-yl]benzonitrile) (PubChem CID 162170565) has the molecular formula C75H78N12O11Si and a molecular weight of 1351.61 g/mol. Its IUPAC name is 1'-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N'-hydroxy-2'-oxospiro[2,3-dihydroindene-1,4'-pyrrolidine]-4-carboximidamide;3-cyanobenzoic acid;bis(3-[3-[1'-(2-hydroxyethyl)-2'-oxospiro[2,3-dihydroindene-1,4'-pyrrolidine]-4-yl]-1,2,4-oxadiazol-5-yl]benzonitrile).

Molecular Properties

• Compound Name: 1'-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N'-hydroxy-2'-oxospiro[2,3-dihydroindene-1,4'-pyrrolidine]-4-carboximidamide;3-cyanobenzoic acid;bis(3-[3-[1'-(2-hydroxyethyl)-2'-oxospiro[2,3-dihydroindene-1,4'-pyrrolidine]-4-yl]-1,2,4-oxadiazol-5-yl]benzonitrile)
• PubChem CID: 162170565
• Molecular Formula: C75H78N12O11Si
• Molecular Weight: 1351.61 g/mol
• Exact Mass: 1350.57
• IUPAC Name: 1'-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N'-hydroxy-2'-oxospiro[2,3-dihydroindene-1,4'-pyrrolidine]-4-carboximidamide;3-cyanobenzoic acid;bis(3-[3-[1'-(2-hydroxyethyl)-2'-oxospiro[2,3-dihydroindene-1,4'-pyrrolidine]-4-yl]-1,2,4-oxadiazol-5-yl]benzonitrile)
• SMILES: CC(C)(C)[Si](C)(C)OCCN1CC2(CCc3c(C(N)=NO)cccc32)CC1=O.N#Cc1cccc(-c2nc(-c3cccc4c3CCC43CC(=O)N(CCO)C3)no2)c1.N#Cc1cccc(-c2nc(-c3cccc4c3CCC43CC(=O)N(CCO)C3)no2)c1.N#Cc1cccc(C(=O)O)c1
• InChI: InChI=1S/2C23H20N4O3.C21H33N3O3Si.C8H5NO2/c2*24-13-15-3-1-4-16(11-15)22-25-21(26-30-22)18-5-2-6-19-17(18)7-8-23(19)12-20(29)27(14-23)9-10-28;1-20(2,3)28(4,5)27-12-11-24-14-21(13-18(24)25)10-9-15-16(19(22)23-26)7-6-8-17(15)21;9-5-6-2-1-3-7(4-6)8(10)11/h2*1-6,11,28H,7-10,12,14H2;6-8,26H,9-14H2,1-5H3,(H2,22,23);1-4H,(H,10,11)
• InChIKey: ZNSPSEAUBNAIKO-UHFFFAOYSA-N
• XLogP: 9.84
• TPSA: 355.74 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1351.61
LogP ≤ 5	9.84
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1'-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N'-hydroxy-2'-oxospiro[2,3-dihydroindene-1,4'-pyrrolidine]-4-carboximidamide;3-cyanobenzoic acid;bis(3-[3-[1'-(2-hydroxyethyl)-2'-oxospiro[2,3-dihydroindene-1,4'-pyrrolidine]-4-yl]-1,2,4-oxadiazol-5-yl]benzonitrile)?

The IUPAC name of 1'-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N'-hydroxy-2'-oxospiro[2,3-dihydroindene-1,4'-pyrrolidine]-4-carboximidamide;3-cyanobenzoic acid;bis(3-[3-[1'-(2-hydroxyethyl)-2'-oxospiro[2,3-dihydroindene-1,4'-pyrrolidine]-4-yl]-1,2,4-oxadiazol-5-yl]benzonitrile) (CID 162170565) is 1'-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N'-hydroxy-2'-oxospiro[2,3-dihydroindene-1,4'-pyrrolidine]-4-carboximidamide;3-cyanobenzoic acid;bis(3-[3-[1'-(2-hydroxyethyl)-2'-oxospiro[2,3-dihydroindene-1,4'-pyrrolidine]-4-yl]-1,2,4-oxadiazol-5-yl]benzonitrile).

What is the SMILES notation for 1'-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N'-hydroxy-2'-oxospiro[2,3-dihydroindene-1,4'-pyrrolidine]-4-carboximidamide;3-cyanobenzoic acid;bis(3-[3-[1'-(2-hydroxyethyl)-2'-oxospiro[2,3-dihydroindene-1,4'-pyrrolidine]-4-yl]-1,2,4-oxadiazol-5-yl]benzonitrile)?

The canonical SMILES for 1'-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N'-hydroxy-2'-oxospiro[2,3-dihydroindene-1,4'-pyrrolidine]-4-carboximidamide;3-cyanobenzoic acid;bis(3-[3-[1'-(2-hydroxyethyl)-2'-oxospiro[2,3-dihydroindene-1,4'-pyrrolidine]-4-yl]-1,2,4-oxadiazol-5-yl]benzonitrile) is CC(C)(C)[Si](C)(C)OCCN1CC2(CCc3c(C(N)=NO)cccc32)CC1=O.N#Cc1cccc(-c2nc(-c3cccc4c3CCC43CC(=O)N(CCO)C3)no2)c1.N#Cc1cccc(-c2nc(-c3cccc4c3CCC43CC(=O)N(CCO)C3)no2)c1.N#Cc1cccc(C(=O)O)c1.

What is the InChIKey of 1'-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N'-hydroxy-2'-oxospiro[2,3-dihydroindene-1,4'-pyrrolidine]-4-carboximidamide;3-cyanobenzoic acid;bis(3-[3-[1'-(2-hydroxyethyl)-2'-oxospiro[2,3-dihydroindene-1,4'-pyrrolidine]-4-yl]-1,2,4-oxadiazol-5-yl]benzonitrile)?

The InChIKey is ZNSPSEAUBNAIKO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H20N4O3.C21H33N3O3Si.C8H5NO2/c2*24-13-15-3-1-4-16(11-15)22-25-21(26-30-22)18-5-2-6-19-17(18)7-8-23(19)12-20(29)27(14-23)9-10-28;1-20(2,3)28(4,5)27-12-11-24-14-21(13-18(24)25)10-9-15-16(19(22)23-26)7-6-8-17(15)21;9-5-6-2-1-3-7(4-6)8(10)11/h2*1-6,11,28H,7-10,12,14H2;6-8,26H,9-14H2,1-5H3,(H2,22,23);1-4H,(H,10,11).

What are the key properties of 1'-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N'-hydroxy-2'-oxospiro[2,3-dihydroindene-1,4'-pyrrolidine]-4-carboximidamide;3-cyanobenzoic acid;bis(3-[3-[1'-(2-hydroxyethyl)-2'-oxospiro[2,3-dihydroindene-1,4'-pyrrolidine]-4-yl]-1,2,4-oxadiazol-5-yl]benzonitrile)?

1'-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N'-hydroxy-2'-oxospiro[2,3-dihydroindene-1,4'-pyrrolidine]-4-carboximidamide;3-cyanobenzoic acid;bis(3-[3-[1'-(2-hydroxyethyl)-2'-oxospiro[2,3-dihydroindene-1,4'-pyrrolidine]-4-yl]-1,2,4-oxadiazol-5-yl]benzonitrile) has a molecular weight of 1351.61 g/mol, XLogP of 9.84, 14 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N'-hydroxy-2'-oxospiro[2,3-dihydroindene-1,4'-pyrrolidine]-4-carboximidamide;3-cyanobenzoic acid;bis(3-[3-[1'-(2-hydroxyethyl)-2'-oxospiro[2,3-dihydroindene-1,4'-pyrrolidine]-4-yl]-1,2,4-oxadiazol-5-yl]benzonitrile) is sourced from PubChem (CID 162170565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).