tert-butyl 4-[[7-bromo-2-[[3-(3-methoxy-3-oxopropyl)-4-methyl-2,5-dioxopyrrol-1-yl]amino]quinolin-4-yl]methyl]piperazine-1-carboxylate

C28H34BrN5O6 — CID 25102896

About tert-butyl 4-[[7-bromo-2-[[3-(3-methoxy-3-oxopropyl)-4-methyl-2,5-dioxopyrrol-1-yl]amino]quinolin-4-yl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[7-bromo-2-[[3-(3-methoxy-3-oxopropyl)-4-methyl-2,5-dioxopyrrol-1-yl]amino]quinolin-4-yl]methyl]piperazine-1-carboxylate (PubChem CID 25102896) has the molecular formula C28H34BrN5O6 and a molecular weight of 616.51 g/mol. Its IUPAC name is tert-butyl 4-[[7-bromo-2-[[3-(3-methoxy-3-oxopropyl)-4-methyl-2,5-dioxopyrrol-1-yl]amino]quinolin-4-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[7-bromo-2-[[3-(3-methoxy-3-oxopropyl)-4-methyl-2,5-dioxopyrrol-1-yl]amino]quinolin-4-yl]methyl]piperazine-1-carboxylate
• PubChem CID: 25102896
• Molecular Formula: C28H34BrN5O6
• Molecular Weight: 616.51 g/mol
• Exact Mass: 615.17
• IUPAC Name: tert-butyl 4-[[7-bromo-2-[[3-(3-methoxy-3-oxopropyl)-4-methyl-2,5-dioxopyrrol-1-yl]amino]quinolin-4-yl]methyl]piperazine-1-carboxylate
• SMILES: COC(=O)CCC1=C(C)C(=O)N(Nc2cc(CN3CCN(C(=O)OC(C)(C)C)CC3)c3ccc(Br)cc3n2)C1=O
• InChI: InChI=1S/C28H34BrN5O6/c1-17-20(8-9-24(35)39-5)26(37)34(25(17)36)31-23-14-18(21-7-6-19(29)15-22(21)30-23)16-32-10-12-33(13-11-32)27(38)40-28(2,3)4/h6-7,14-15H,8-13,16H2,1-5H3,(H,30,31)
• InChIKey: SPAZXWNRFALTBK-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 121.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.51
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-(3-methoxy-3-oxopropyl)-4-methyl-2,5-dioxopyrrol-1-yl]amino]quinolin-4-yl]methyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[7-bromo-2-[[3-(3-methoxy-3-oxopropyl)-4-methyl-2,5-dioxopyrrol-1-yl]amino]quinolin-4-yl]methyl]piperazine-1-carboxylate (CID 25102896) is tert-butyl 4-[[7-bromo-2-[[3-(3-methoxy-3-oxopropyl)-4-methyl-2,5-dioxopyrrol-1-yl]amino]quinolin-4-yl]methyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[7-bromo-2-[[3-(3-methoxy-3-oxopropyl)-4-methyl-2,5-dioxopyrrol-1-yl]amino]quinolin-4-yl]methyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[7-bromo-2-[[3-(3-methoxy-3-oxopropyl)-4-methyl-2,5-dioxopyrrol-1-yl]amino]quinolin-4-yl]methyl]piperazine-1-carboxylate is COC(=O)CCC1=C(C)C(=O)N(Nc2cc(CN3CCN(C(=O)OC(C)(C)C)CC3)c3ccc(Br)cc3n2)C1=O.

What is the InChIKey of tert-butyl 4-[[7-bromo-2-[[3-(3-methoxy-3-oxopropyl)-4-methyl-2,5-dioxopyrrol-1-yl]amino]quinolin-4-yl]methyl]piperazine-1-carboxylate?

The InChIKey is SPAZXWNRFALTBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34BrN5O6/c1-17-20(8-9-24(35)39-5)26(37)34(25(17)36)31-23-14-18(21-7-6-19(29)15-22(21)30-23)16-32-10-12-33(13-11-32)27(38)40-28(2,3)4/h6-7,14-15H,8-13,16H2,1-5H3,(H,30,31).

What are the key properties of tert-butyl 4-[[7-bromo-2-[[3-(3-methoxy-3-oxopropyl)-4-methyl-2,5-dioxopyrrol-1-yl]amino]quinolin-4-yl]methyl]piperazine-1-carboxylate?

tert-butyl 4-[[7-bromo-2-[[3-(3-methoxy-3-oxopropyl)-4-methyl-2,5-dioxopyrrol-1-yl]amino]quinolin-4-yl]methyl]piperazine-1-carboxylate has a molecular weight of 616.51 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[7-bromo-2-[[3-(3-methoxy-3-oxopropyl)-4-methyl-2,5-dioxopyrrol-1-yl]amino]quinolin-4-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 25102896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).