3-[5-[3-[4-[4-[3-[4-(aminomethyl)-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]piperazin-1-yl]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C35H44N10O4 — CID 171767615

About 3-[5-[3-[4-[4-[3-[4-(aminomethyl)-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]piperazin-1-yl]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[5-[3-[4-[4-[3-[4-(aminomethyl)-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]piperazin-1-yl]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 171767615) has the molecular formula C35H44N10O4 and a molecular weight of 668.80 g/mol. Its IUPAC name is 3-[5-[3-[4-[4-[3-[4-(aminomethyl)-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]piperazin-1-yl]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-[3-[4-[4-[3-[4-(aminomethyl)-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]piperazin-1-yl]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• PubChem CID: 171767615
• Molecular Formula: C35H44N10O4
• Molecular Weight: 668.80 g/mol
• Exact Mass: 668.35
• IUPAC Name: 3-[5-[3-[4-[4-[3-[4-(aminomethyl)-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]piperazin-1-yl]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• SMILES: Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CCCN3CCN(c4nccc(-c5nc(C67CCC(CN)(CC6)CC7)no5)n4)CC3)cc21
• InChI: InChI=1S/C35H44N10O4/c1-42-27-21-23(4-5-25(27)45(33(42)48)26-6-7-28(46)39-29(26)47)3-2-16-43-17-19-44(20-18-43)32-37-15-8-24(38-32)30-40-31(41-49-30)35-12-9-34(22-36,10-13-35)11-14-35/h4-5,8,15,21,26H,2-3,6-7,9-14,16-20,22,36H2,1H3,(H,39,46,47)
• InChIKey: SBOYIJNKRXLHKW-UHFFFAOYSA-N
• XLogP: 2.46
• TPSA: 170.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.80
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-[3-[4-[4-[3-[4-(aminomethyl)-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]piperazin-1-yl]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-[3-[4-[4-[3-[4-(aminomethyl)-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]piperazin-1-yl]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 171767615) is 3-[5-[3-[4-[4-[3-[4-(aminomethyl)-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]piperazin-1-yl]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[5-[3-[4-[4-[3-[4-(aminomethyl)-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]piperazin-1-yl]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[5-[3-[4-[4-[3-[4-(aminomethyl)-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]piperazin-1-yl]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CCCN3CCN(c4nccc(-c5nc(C67CCC(CN)(CC6)CC7)no5)n4)CC3)cc21.

What is the InChIKey of 3-[5-[3-[4-[4-[3-[4-(aminomethyl)-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]piperazin-1-yl]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The InChIKey is SBOYIJNKRXLHKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44N10O4/c1-42-27-21-23(4-5-25(27)45(33(42)48)26-6-7-28(46)39-29(26)47)3-2-16-43-17-19-44(20-18-43)32-37-15-8-24(38-32)30-40-31(41-49-30)35-12-9-34(22-36,10-13-35)11-14-35/h4-5,8,15,21,26H,2-3,6-7,9-14,16-20,22,36H2,1H3,(H,39,46,47).

What are the key properties of 3-[5-[3-[4-[4-[3-[4-(aminomethyl)-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]piperazin-1-yl]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

3-[5-[3-[4-[4-[3-[4-(aminomethyl)-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]piperazin-1-yl]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 668.80 g/mol, XLogP of 2.46, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[3-[4-[4-[3-[4-(aminomethyl)-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]piperazin-1-yl]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 171767615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).