tert-butyl 4-[[7-bromo-2-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)amino]quinolin-4-yl]methylamino]piperidine-1-carboxylate

C26H32BrN5O4 — CID 25103502

About tert-butyl 4-[[7-bromo-2-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)amino]quinolin-4-yl]methylamino]piperidine-1-carboxylate

tert-butyl 4-[[7-bromo-2-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)amino]quinolin-4-yl]methylamino]piperidine-1-carboxylate (PubChem CID 25103502) has the molecular formula C26H32BrN5O4 and a molecular weight of 558.48 g/mol. Its IUPAC name is tert-butyl 4-[[7-bromo-2-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)amino]quinolin-4-yl]methylamino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[7-bromo-2-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)amino]quinolin-4-yl]methylamino]piperidine-1-carboxylate
• PubChem CID: 25103502
• Molecular Formula: C26H32BrN5O4
• Molecular Weight: 558.48 g/mol
• Exact Mass: 557.16
• IUPAC Name: tert-butyl 4-[[7-bromo-2-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)amino]quinolin-4-yl]methylamino]piperidine-1-carboxylate
• SMILES: CC1=C(C)C(=O)N(Nc2cc(CNC3CCN(C(=O)OC(C)(C)C)CC3)c3ccc(Br)cc3n2)C1=O
• InChI: InChI=1S/C26H32BrN5O4/c1-15-16(2)24(34)32(23(15)33)30-22-12-17(20-7-6-18(27)13-21(20)29-22)14-28-19-8-10-31(11-9-19)25(35)36-26(3,4)5/h6-7,12-13,19,28H,8-11,14H2,1-5H3,(H,29,30)
• InChIKey: ILFIOPHWLATNBI-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 103.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.48
LogP ≤ 5	4.52
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 tert-butyl 4-[[7-bromo-2-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)amino]quinolin-4-yl]methylamino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[7-bromo-2-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)amino]quinolin-4-yl]methylamino]piperidine-1-carboxylate (CID 25103502) is tert-butyl 4-[[7-bromo-2-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)amino]quinolin-4-yl]methylamino]piperidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-[[7-bromo-2-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)amino]quinolin-4-yl]methylamino]piperidine-1-carboxylate is CC1=C(C)C(=O)N(Nc2cc(CNC3CCN(C(=O)OC(C)(C)C)CC3)c3ccc(Br)cc3n2)C1=O.

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

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

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

tert-butyl 4-[[7-bromo-2-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)amino]quinolin-4-yl]methylamino]piperidine-1-carboxylate has a molecular weight of 558.48 g/mol, XLogP of 4.52, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[7-bromo-2-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)amino]quinolin-4-yl]methylamino]piperidine-1-carboxylate is sourced from PubChem (CID 25103502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).