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

C25H30BrN5O4 — CID 25104353

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

tert-butyl 4-[[7-bromo-2-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)amino]quinolin-4-yl]methyl]piperazine-1-carboxylate (PubChem CID 25104353) has the molecular formula C25H30BrN5O4 and a molecular weight of 544.45 g/mol. Its IUPAC name is tert-butyl 4-[[7-bromo-2-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)amino]quinolin-4-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[7-bromo-2-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)amino]quinolin-4-yl]methyl]piperazine-1-carboxylate
• PubChem CID: 25104353
• Molecular Formula: C25H30BrN5O4
• Molecular Weight: 544.45 g/mol
• Exact Mass: 543.15
• IUPAC Name: tert-butyl 4-[[7-bromo-2-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)amino]quinolin-4-yl]methyl]piperazine-1-carboxylate
• SMILES: CC1=C(C)C(=O)N(Nc2cc(CN3CCN(C(=O)OC(C)(C)C)CC3)c3ccc(Br)cc3n2)C1=O
• InChI: InChI=1S/C25H30BrN5O4/c1-15-16(2)23(33)31(22(15)32)28-21-12-17(19-7-6-18(26)13-20(19)27-21)14-29-8-10-30(11-9-29)24(34)35-25(3,4)5/h6-7,12-13H,8-11,14H2,1-5H3,(H,27,28)
• InChIKey: ZXANVXYQRYVEFG-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 95.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.45
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	1
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]methyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[7-bromo-2-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)amino]quinolin-4-yl]methyl]piperazine-1-carboxylate (CID 25104353) is tert-butyl 4-[[7-bromo-2-[(3,4-dimethyl-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-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)amino]quinolin-4-yl]methyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[7-bromo-2-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)amino]quinolin-4-yl]methyl]piperazine-1-carboxylate is CC1=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-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)amino]quinolin-4-yl]methyl]piperazine-1-carboxylate?

The InChIKey is ZXANVXYQRYVEFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30BrN5O4/c1-15-16(2)23(33)31(22(15)32)28-21-12-17(19-7-6-18(26)13-20(19)27-21)14-29-8-10-30(11-9-29)24(34)35-25(3,4)5/h6-7,12-13H,8-11,14H2,1-5H3,(H,27,28).

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

tert-butyl 4-[[7-bromo-2-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)amino]quinolin-4-yl]methyl]piperazine-1-carboxylate has a molecular weight of 544.45 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 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]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 25104353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).