2-[2-cyano-4-[3-(1-piperidin-1-yl-2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]phenoxy]propyl-dimethyl-[5-[3-[1-(2-oxo-2-piperazin-1-ylethyl)-2,3-dihydroindol-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxyphenyl]azanium

C53H61N10O5+ — CID 123508419

About 2-[2-cyano-4-[3-(1-piperidin-1-yl-2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]phenoxy]propyl-dimethyl-[5-[3-[1-(2-oxo-2-piperazin-1-ylethyl)-2,3-dihydroindol-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxyphenyl]azanium

2-[2-cyano-4-[3-(1-piperidin-1-yl-2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]phenoxy]propyl-dimethyl-[5-[3-[1-(2-oxo-2-piperazin-1-ylethyl)-2,3-dihydroindol-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxyphenyl]azanium (PubChem CID 123508419) has the molecular formula C53H61N10O5+ and a molecular weight of 918.14 g/mol. Its IUPAC name is 2-[2-cyano-4-[3-(1-piperidin-1-yl-2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]phenoxy]propyl-dimethyl-[5-[3-[1-(2-oxo-2-piperazin-1-ylethyl)-2,3-dihydroindol-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxyphenyl]azanium.

Molecular Properties

• Compound Name: 2-[2-cyano-4-[3-(1-piperidin-1-yl-2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]phenoxy]propyl-dimethyl-[5-[3-[1-(2-oxo-2-piperazin-1-ylethyl)-2,3-dihydroindol-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxyphenyl]azanium
• PubChem CID: 123508419
• Molecular Formula: C53H61N10O5+
• Molecular Weight: 918.14 g/mol
• Exact Mass: 917.48
• IUPAC Name: 2-[2-cyano-4-[3-(1-piperidin-1-yl-2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]phenoxy]propyl-dimethyl-[5-[3-[1-(2-oxo-2-piperazin-1-ylethyl)-2,3-dihydroindol-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxyphenyl]azanium
• SMILES: CC(C)Oc1ccc(-c2nc(-c3cccc4c3CCN4CC(=O)N3CCNCC3)no2)cc1[N+](C)(C)CC(C)Oc1ccc(-c2nc(-c3cccc4c3CCC4N3CCCCC3)no2)cc1C#N
• InChI: InChI=1S/C53H61N10O5/c1-34(2)65-48-20-16-37(53-57-51(59-68-53)43-13-10-14-44-41(43)21-26-62(44)32-49(64)61-27-22-55-23-28-61)30-46(48)63(4,5)33-35(3)66-47-19-15-36(29-38(47)31-54)52-56-50(58-67-52)42-12-9-11-40-39(42)17-18-45(40)60-24-7-6-8-25-60/h9-16,19-20,29-30,34-35,45,55H,6-8,17-18,21-28,32-33H2,1-5H3/q+1
• InChIKey: FFGTVLCBPLLXEA-UHFFFAOYSA-N
• XLogP: 8.08
• TPSA: 158.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	918.14
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-cyano-4-[3-(1-piperidin-1-yl-2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]phenoxy]propyl-dimethyl-[5-[3-[1-(2-oxo-2-piperazin-1-ylethyl)-2,3-dihydroindol-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxyphenyl]azanium?

The IUPAC name of 2-[2-cyano-4-[3-(1-piperidin-1-yl-2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]phenoxy]propyl-dimethyl-[5-[3-[1-(2-oxo-2-piperazin-1-ylethyl)-2,3-dihydroindol-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxyphenyl]azanium (CID 123508419) is 2-[2-cyano-4-[3-(1-piperidin-1-yl-2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]phenoxy]propyl-dimethyl-[5-[3-[1-(2-oxo-2-piperazin-1-ylethyl)-2,3-dihydroindol-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxyphenyl]azanium.

What is the SMILES notation for 2-[2-cyano-4-[3-(1-piperidin-1-yl-2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]phenoxy]propyl-dimethyl-[5-[3-[1-(2-oxo-2-piperazin-1-ylethyl)-2,3-dihydroindol-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxyphenyl]azanium?

The canonical SMILES for 2-[2-cyano-4-[3-(1-piperidin-1-yl-2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]phenoxy]propyl-dimethyl-[5-[3-[1-(2-oxo-2-piperazin-1-ylethyl)-2,3-dihydroindol-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxyphenyl]azanium is CC(C)Oc1ccc(-c2nc(-c3cccc4c3CCN4CC(=O)N3CCNCC3)no2)cc1[N+](C)(C)CC(C)Oc1ccc(-c2nc(-c3cccc4c3CCC4N3CCCCC3)no2)cc1C#N.

What is the InChIKey of 2-[2-cyano-4-[3-(1-piperidin-1-yl-2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]phenoxy]propyl-dimethyl-[5-[3-[1-(2-oxo-2-piperazin-1-ylethyl)-2,3-dihydroindol-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxyphenyl]azanium?

The InChIKey is FFGTVLCBPLLXEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H61N10O5/c1-34(2)65-48-20-16-37(53-57-51(59-68-53)43-13-10-14-44-41(43)21-26-62(44)32-49(64)61-27-22-55-23-28-61)30-46(48)63(4,5)33-35(3)66-47-19-15-36(29-38(47)31-54)52-56-50(58-67-52)42-12-9-11-40-39(42)17-18-45(40)60-24-7-6-8-25-60/h9-16,19-20,29-30,34-35,45,55H,6-8,17-18,21-28,32-33H2,1-5H3/q+1.

What are the key properties of 2-[2-cyano-4-[3-(1-piperidin-1-yl-2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]phenoxy]propyl-dimethyl-[5-[3-[1-(2-oxo-2-piperazin-1-ylethyl)-2,3-dihydroindol-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxyphenyl]azanium?

2-[2-cyano-4-[3-(1-piperidin-1-yl-2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]phenoxy]propyl-dimethyl-[5-[3-[1-(2-oxo-2-piperazin-1-ylethyl)-2,3-dihydroindol-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxyphenyl]azanium has a molecular weight of 918.14 g/mol, XLogP of 8.08, 14 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-cyano-4-[3-(1-piperidin-1-yl-2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]phenoxy]propyl-dimethyl-[5-[3-[1-(2-oxo-2-piperazin-1-ylethyl)-2,3-dihydroindol-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxyphenyl]azanium is sourced from PubChem (CID 123508419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).