N-benzyl-1-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1,3-dioxoisoindol-4-yl]-N-(2-phenylethyl)piperidine-3-carboxamide

C33H33N5O4 — CID 45241436

About N-benzyl-1-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1,3-dioxoisoindol-4-yl]-N-(2-phenylethyl)piperidine-3-carboxamide

N-benzyl-1-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1,3-dioxoisoindol-4-yl]-N-(2-phenylethyl)piperidine-3-carboxamide (PubChem CID 45241436) has the molecular formula C33H33N5O4 and a molecular weight of 563.66 g/mol. Its IUPAC name is N-benzyl-1-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1,3-dioxoisoindol-4-yl]-N-(2-phenylethyl)piperidine-3-carboxamide.

Molecular Properties

• Compound Name: N-benzyl-1-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1,3-dioxoisoindol-4-yl]-N-(2-phenylethyl)piperidine-3-carboxamide
• PubChem CID: 45241436
• Molecular Formula: C33H33N5O4
• Molecular Weight: 563.66 g/mol
• Exact Mass: 563.25
• IUPAC Name: N-benzyl-1-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1,3-dioxoisoindol-4-yl]-N-(2-phenylethyl)piperidine-3-carboxamide
• SMILES: Cc1nonc1CN1C(=O)c2cccc(N3CCCC(C(=O)N(CCc4ccccc4)Cc4ccccc4)C3)c2C1=O
• InChI: InChI=1S/C33H33N5O4/c1-23-28(35-42-34-23)22-38-32(40)27-15-8-16-29(30(27)33(38)41)36-18-9-14-26(21-36)31(39)37(20-25-12-6-3-7-13-25)19-17-24-10-4-2-5-11-24/h2-8,10-13,15-16,26H,9,14,17-22H2,1H3
• InChIKey: IFDQMGSBMQXQCH-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 99.85 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.66
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1,3-dioxoisoindol-4-yl]-N-(2-phenylethyl)piperidine-3-carboxamide?

The IUPAC name of N-benzyl-1-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1,3-dioxoisoindol-4-yl]-N-(2-phenylethyl)piperidine-3-carboxamide (CID 45241436) is N-benzyl-1-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1,3-dioxoisoindol-4-yl]-N-(2-phenylethyl)piperidine-3-carboxamide.

What is the SMILES notation for N-benzyl-1-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1,3-dioxoisoindol-4-yl]-N-(2-phenylethyl)piperidine-3-carboxamide?

The canonical SMILES for N-benzyl-1-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1,3-dioxoisoindol-4-yl]-N-(2-phenylethyl)piperidine-3-carboxamide is Cc1nonc1CN1C(=O)c2cccc(N3CCCC(C(=O)N(CCc4ccccc4)Cc4ccccc4)C3)c2C1=O.

What is the InChIKey of N-benzyl-1-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1,3-dioxoisoindol-4-yl]-N-(2-phenylethyl)piperidine-3-carboxamide?

The InChIKey is IFDQMGSBMQXQCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N5O4/c1-23-28(35-42-34-23)22-38-32(40)27-15-8-16-29(30(27)33(38)41)36-18-9-14-26(21-36)31(39)37(20-25-12-6-3-7-13-25)19-17-24-10-4-2-5-11-24/h2-8,10-13,15-16,26H,9,14,17-22H2,1H3.

What are the key properties of N-benzyl-1-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1,3-dioxoisoindol-4-yl]-N-(2-phenylethyl)piperidine-3-carboxamide?

N-benzyl-1-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1,3-dioxoisoindol-4-yl]-N-(2-phenylethyl)piperidine-3-carboxamide has a molecular weight of 563.66 g/mol, XLogP of 4.66, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-1-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1,3-dioxoisoindol-4-yl]-N-(2-phenylethyl)piperidine-3-carboxamide is sourced from PubChem (CID 45241436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).