2-[2-benzyl-3-[2-(hydroxyamino)-2-oxoethyl]-5,5-dimethylpyrrolidin-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide

C33H36N4O4 — CID 173218476

About 2-[2-benzyl-3-[2-(hydroxyamino)-2-oxoethyl]-5,5-dimethylpyrrolidin-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide

2-[2-benzyl-3-[2-(hydroxyamino)-2-oxoethyl]-5,5-dimethylpyrrolidin-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide (PubChem CID 173218476) has the molecular formula C33H36N4O4 and a molecular weight of 552.68 g/mol. Its IUPAC name is 2-[2-benzyl-3-[2-(hydroxyamino)-2-oxoethyl]-5,5-dimethylpyrrolidin-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide.

Molecular Properties

• Compound Name: 2-[2-benzyl-3-[2-(hydroxyamino)-2-oxoethyl]-5,5-dimethylpyrrolidin-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide
• PubChem CID: 173218476
• Molecular Formula: C33H36N4O4
• Molecular Weight: 552.68 g/mol
• Exact Mass: 552.27
• IUPAC Name: 2-[2-benzyl-3-[2-(hydroxyamino)-2-oxoethyl]-5,5-dimethylpyrrolidin-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide
• SMILES: Cc1cc(COc2ccc(C(N)=O)c(C3(CC(=O)NO)CC(C)(C)NC3Cc3ccccc3)c2)c2ccccc2n1
• InChI: InChI=1S/C33H36N4O4/c1-21-15-23(25-11-7-8-12-28(25)35-21)19-41-24-13-14-26(31(34)39)27(17-24)33(18-30(38)37-40)20-32(2,3)36-29(33)16-22-9-5-4-6-10-22/h4-15,17,29,36,40H,16,18-20H2,1-3H3,(H2,34,39)(H,37,38)
• InChIKey: ABNZOKMXQGPBDI-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 126.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.68
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-benzyl-3-[2-(hydroxyamino)-2-oxoethyl]-5,5-dimethylpyrrolidin-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide?

The IUPAC name of 2-[2-benzyl-3-[2-(hydroxyamino)-2-oxoethyl]-5,5-dimethylpyrrolidin-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide (CID 173218476) is 2-[2-benzyl-3-[2-(hydroxyamino)-2-oxoethyl]-5,5-dimethylpyrrolidin-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide.

What is the SMILES notation for 2-[2-benzyl-3-[2-(hydroxyamino)-2-oxoethyl]-5,5-dimethylpyrrolidin-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide?

The canonical SMILES for 2-[2-benzyl-3-[2-(hydroxyamino)-2-oxoethyl]-5,5-dimethylpyrrolidin-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide is Cc1cc(COc2ccc(C(N)=O)c(C3(CC(=O)NO)CC(C)(C)NC3Cc3ccccc3)c2)c2ccccc2n1.

What is the InChIKey of 2-[2-benzyl-3-[2-(hydroxyamino)-2-oxoethyl]-5,5-dimethylpyrrolidin-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide?

The InChIKey is ABNZOKMXQGPBDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N4O4/c1-21-15-23(25-11-7-8-12-28(25)35-21)19-41-24-13-14-26(31(34)39)27(17-24)33(18-30(38)37-40)20-32(2,3)36-29(33)16-22-9-5-4-6-10-22/h4-15,17,29,36,40H,16,18-20H2,1-3H3,(H2,34,39)(H,37,38).

What are the key properties of 2-[2-benzyl-3-[2-(hydroxyamino)-2-oxoethyl]-5,5-dimethylpyrrolidin-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide?

2-[2-benzyl-3-[2-(hydroxyamino)-2-oxoethyl]-5,5-dimethylpyrrolidin-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide has a molecular weight of 552.68 g/mol, XLogP of 4.74, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-benzyl-3-[2-(hydroxyamino)-2-oxoethyl]-5,5-dimethylpyrrolidin-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide is sourced from PubChem (CID 173218476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).