1-benzyl-4-[4-[[3-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperazine-1-carbonyl]pyrrolidin-2-one

C29H35N5O3 — CID 46099768

About 1-benzyl-4-[4-[[3-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperazine-1-carbonyl]pyrrolidin-2-one

1-benzyl-4-[4-[[3-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperazine-1-carbonyl]pyrrolidin-2-one (PubChem CID 46099768) has the molecular formula C29H35N5O3 and a molecular weight of 501.63 g/mol. Its IUPAC name is 1-benzyl-4-[4-[[3-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperazine-1-carbonyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-benzyl-4-[4-[[3-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperazine-1-carbonyl]pyrrolidin-2-one
• PubChem CID: 46099768
• Molecular Formula: C29H35N5O3
• Molecular Weight: 501.63 g/mol
• Exact Mass: 501.27
• IUPAC Name: 1-benzyl-4-[4-[[3-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperazine-1-carbonyl]pyrrolidin-2-one
• SMILES: CC(C)Cc1nc(-c2cccc(CN3CCN(C(=O)C4CC(=O)N(Cc5ccccc5)C4)CC3)c2)no1
• InChI: InChI=1S/C29H35N5O3/c1-21(2)15-26-30-28(31-37-26)24-10-6-9-23(16-24)18-32-11-13-33(14-12-32)29(36)25-17-27(35)34(20-25)19-22-7-4-3-5-8-22/h3-10,16,21,25H,11-15,17-20H2,1-2H3
• InChIKey: WFKGZEYDSPMUMV-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 82.78 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.63
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[4-[[3-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperazine-1-carbonyl]pyrrolidin-2-one?

The IUPAC name of 1-benzyl-4-[4-[[3-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperazine-1-carbonyl]pyrrolidin-2-one (CID 46099768) is 1-benzyl-4-[4-[[3-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperazine-1-carbonyl]pyrrolidin-2-one.

What is the SMILES notation for 1-benzyl-4-[4-[[3-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperazine-1-carbonyl]pyrrolidin-2-one?

The canonical SMILES for 1-benzyl-4-[4-[[3-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperazine-1-carbonyl]pyrrolidin-2-one is CC(C)Cc1nc(-c2cccc(CN3CCN(C(=O)C4CC(=O)N(Cc5ccccc5)C4)CC3)c2)no1.

What is the InChIKey of 1-benzyl-4-[4-[[3-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperazine-1-carbonyl]pyrrolidin-2-one?

The InChIKey is WFKGZEYDSPMUMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O3/c1-21(2)15-26-30-28(31-37-26)24-10-6-9-23(16-24)18-32-11-13-33(14-12-32)29(36)25-17-27(35)34(20-25)19-22-7-4-3-5-8-22/h3-10,16,21,25H,11-15,17-20H2,1-2H3.

What are the key properties of 1-benzyl-4-[4-[[3-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperazine-1-carbonyl]pyrrolidin-2-one?

1-benzyl-4-[4-[[3-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperazine-1-carbonyl]pyrrolidin-2-one has a molecular weight of 501.63 g/mol, XLogP of 3.63, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-4-[4-[[3-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperazine-1-carbonyl]pyrrolidin-2-one is sourced from PubChem (CID 46099768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).