4-[4-[[7-bromo-2-[(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)amino]quinolin-4-yl]methyl]piperazin-1-yl]piperidine-1-carboxylic acid

C26H33BrN6O4 — CID 68720783

About 4-[4-[[7-bromo-2-[(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)amino]quinolin-4-yl]methyl]piperazin-1-yl]piperidine-1-carboxylic acid

4-[4-[[7-bromo-2-[(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)amino]quinolin-4-yl]methyl]piperazin-1-yl]piperidine-1-carboxylic acid (PubChem CID 68720783) has the molecular formula C26H33BrN6O4 and a molecular weight of 573.49 g/mol. Its IUPAC name is 4-[4-[[7-bromo-2-[(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)amino]quinolin-4-yl]methyl]piperazin-1-yl]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-[[7-bromo-2-[(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)amino]quinolin-4-yl]methyl]piperazin-1-yl]piperidine-1-carboxylic acid
• PubChem CID: 68720783
• Molecular Formula: C26H33BrN6O4
• Molecular Weight: 573.49 g/mol
• Exact Mass: 572.17
• IUPAC Name: 4-[4-[[7-bromo-2-[(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)amino]quinolin-4-yl]methyl]piperazin-1-yl]piperidine-1-carboxylic acid
• SMILES: CC1C(=O)N(Nc2cc(CN3CCN(C4CCN(C(=O)O)CC4)CC3)c3ccc(Br)cc3n2)C(=O)C1C
• InChI: InChI=1S/C26H33BrN6O4/c1-16-17(2)25(35)33(24(16)34)29-23-13-18(21-4-3-19(27)14-22(21)28-23)15-30-9-11-31(12-10-30)20-5-7-32(8-6-20)26(36)37/h3-4,13-14,16-17,20H,5-12,15H2,1-2H3,(H,28,29)(H,36,37)
• InChIKey: BZZVLIRJRPZIJH-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 109.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.49
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	2
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 4-[4-[[7-bromo-2-[(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)amino]quinolin-4-yl]methyl]piperazin-1-yl]piperidine-1-carboxylic acid?

The IUPAC name of 4-[4-[[7-bromo-2-[(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)amino]quinolin-4-yl]methyl]piperazin-1-yl]piperidine-1-carboxylic acid (CID 68720783) is 4-[4-[[7-bromo-2-[(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)amino]quinolin-4-yl]methyl]piperazin-1-yl]piperidine-1-carboxylic acid.

What is the SMILES notation for 4-[4-[[7-bromo-2-[(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)amino]quinolin-4-yl]methyl]piperazin-1-yl]piperidine-1-carboxylic acid?

The canonical SMILES for 4-[4-[[7-bromo-2-[(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)amino]quinolin-4-yl]methyl]piperazin-1-yl]piperidine-1-carboxylic acid is CC1C(=O)N(Nc2cc(CN3CCN(C4CCN(C(=O)O)CC4)CC3)c3ccc(Br)cc3n2)C(=O)C1C.

What is the InChIKey of 4-[4-[[7-bromo-2-[(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)amino]quinolin-4-yl]methyl]piperazin-1-yl]piperidine-1-carboxylic acid?

The InChIKey is BZZVLIRJRPZIJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33BrN6O4/c1-16-17(2)25(35)33(24(16)34)29-23-13-18(21-4-3-19(27)14-22(21)28-23)15-30-9-11-31(12-10-30)20-5-7-32(8-6-20)26(36)37/h3-4,13-14,16-17,20H,5-12,15H2,1-2H3,(H,28,29)(H,36,37).

What are the key properties of 4-[4-[[7-bromo-2-[(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)amino]quinolin-4-yl]methyl]piperazin-1-yl]piperidine-1-carboxylic acid?

4-[4-[[7-bromo-2-[(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)amino]quinolin-4-yl]methyl]piperazin-1-yl]piperidine-1-carboxylic acid has a molecular weight of 573.49 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[7-bromo-2-[(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)amino]quinolin-4-yl]methyl]piperazin-1-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 68720783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).