4-[[7-bromo-2-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)amino]quinolin-4-yl]methylamino]-2-tert-butylpiperidine-1-carboxylic acid

C26H32BrN5O4 — CID 69274222

About 4-[[7-bromo-2-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)amino]quinolin-4-yl]methylamino]-2-tert-butylpiperidine-1-carboxylic acid

4-[[7-bromo-2-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)amino]quinolin-4-yl]methylamino]-2-tert-butylpiperidine-1-carboxylic acid (PubChem CID 69274222) has the molecular formula C26H32BrN5O4 and a molecular weight of 558.48 g/mol. Its IUPAC name is 4-[[7-bromo-2-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)amino]quinolin-4-yl]methylamino]-2-tert-butylpiperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[7-bromo-2-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)amino]quinolin-4-yl]methylamino]-2-tert-butylpiperidine-1-carboxylic acid
• PubChem CID: 69274222
• Molecular Formula: C26H32BrN5O4
• Molecular Weight: 558.48 g/mol
• Exact Mass: 557.16
• IUPAC Name: 4-[[7-bromo-2-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)amino]quinolin-4-yl]methylamino]-2-tert-butylpiperidine-1-carboxylic acid
• SMILES: CC1=C(C)C(=O)N(Nc2cc(CNC3CCN(C(=O)O)C(C(C)(C)C)C3)c3ccc(Br)cc3n2)C1=O
• InChI: InChI=1S/C26H32BrN5O4/c1-14-15(2)24(34)32(23(14)33)30-22-10-16(19-7-6-17(27)11-20(19)29-22)13-28-18-8-9-31(25(35)36)21(12-18)26(3,4)5/h6-7,10-11,18,21,28H,8-9,12-13H2,1-5H3,(H,29,30)(H,35,36)
• InChIKey: POEIZTWKQJTJTC-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 114.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.48
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[7-bromo-2-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)amino]quinolin-4-yl]methylamino]-2-tert-butylpiperidine-1-carboxylic acid?

The IUPAC name of 4-[[7-bromo-2-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)amino]quinolin-4-yl]methylamino]-2-tert-butylpiperidine-1-carboxylic acid (CID 69274222) is 4-[[7-bromo-2-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)amino]quinolin-4-yl]methylamino]-2-tert-butylpiperidine-1-carboxylic acid.

What is the SMILES notation for 4-[[7-bromo-2-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)amino]quinolin-4-yl]methylamino]-2-tert-butylpiperidine-1-carboxylic acid?

The canonical SMILES for 4-[[7-bromo-2-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)amino]quinolin-4-yl]methylamino]-2-tert-butylpiperidine-1-carboxylic acid is CC1=C(C)C(=O)N(Nc2cc(CNC3CCN(C(=O)O)C(C(C)(C)C)C3)c3ccc(Br)cc3n2)C1=O.

What is the InChIKey of 4-[[7-bromo-2-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)amino]quinolin-4-yl]methylamino]-2-tert-butylpiperidine-1-carboxylic acid?

The InChIKey is POEIZTWKQJTJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32BrN5O4/c1-14-15(2)24(34)32(23(14)33)30-22-10-16(19-7-6-17(27)11-20(19)29-22)13-28-18-8-9-31(25(35)36)21(12-18)26(3,4)5/h6-7,10-11,18,21,28H,8-9,12-13H2,1-5H3,(H,29,30)(H,35,36).

What are the key properties of 4-[[7-bromo-2-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)amino]quinolin-4-yl]methylamino]-2-tert-butylpiperidine-1-carboxylic acid?

4-[[7-bromo-2-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)amino]quinolin-4-yl]methylamino]-2-tert-butylpiperidine-1-carboxylic acid has a molecular weight of 558.48 g/mol, XLogP of 4.68, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[7-bromo-2-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)amino]quinolin-4-yl]methylamino]-2-tert-butylpiperidine-1-carboxylic acid is sourced from PubChem (CID 69274222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).