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

C30H39BrN6O4 — CID 25103623

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

tert-butyl 4-[4-[[7-bromo-2-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)amino]quinolin-4-yl]methyl]piperazin-1-yl]piperidine-1-carboxylate (PubChem CID 25103623) has the molecular formula C30H39BrN6O4 and a molecular weight of 627.58 g/mol. Its IUPAC name is tert-butyl 4-[4-[[7-bromo-2-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)amino]quinolin-4-yl]methyl]piperazin-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[[7-bromo-2-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)amino]quinolin-4-yl]methyl]piperazin-1-yl]piperidine-1-carboxylate
• PubChem CID: 25103623
• Molecular Formula: C30H39BrN6O4
• Molecular Weight: 627.58 g/mol
• Exact Mass: 626.22
• IUPAC Name: tert-butyl 4-[4-[[7-bromo-2-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)amino]quinolin-4-yl]methyl]piperazin-1-yl]piperidine-1-carboxylate
• SMILES: CC1=C(C)C(=O)N(Nc2cc(CN3CCN(C4CCN(C(=O)OC(C)(C)C)CC4)CC3)c3ccc(Br)cc3n2)C1=O
• InChI: InChI=1S/C30H39BrN6O4/c1-19-20(2)28(39)37(27(19)38)33-26-16-21(24-7-6-22(31)17-25(24)32-26)18-34-12-14-35(15-13-34)23-8-10-36(11-9-23)29(40)41-30(3,4)5/h6-7,16-17,23H,8-15,18H2,1-5H3,(H,32,33)
• InChIKey: HFNHOGZZSHFMAV-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 98.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.58
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl 4-[4-[[7-bromo-2-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)amino]quinolin-4-yl]methyl]piperazin-1-yl]piperidine-1-carboxylate (CID 25103623) is tert-butyl 4-[4-[[7-bromo-2-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)amino]quinolin-4-yl]methyl]piperazin-1-yl]piperidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-[4-[[7-bromo-2-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)amino]quinolin-4-yl]methyl]piperazin-1-yl]piperidine-1-carboxylate is CC1=C(C)C(=O)N(Nc2cc(CN3CCN(C4CCN(C(=O)OC(C)(C)C)CC4)CC3)c3ccc(Br)cc3n2)C1=O.

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

The InChIKey is HFNHOGZZSHFMAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39BrN6O4/c1-19-20(2)28(39)37(27(19)38)33-26-16-21(24-7-6-22(31)17-25(24)32-26)18-34-12-14-35(15-13-34)23-8-10-36(11-9-23)29(40)41-30(3,4)5/h6-7,16-17,23H,8-15,18H2,1-5H3,(H,32,33).

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

tert-butyl 4-[4-[[7-bromo-2-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)amino]quinolin-4-yl]methyl]piperazin-1-yl]piperidine-1-carboxylate has a molecular weight of 627.58 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[[7-bromo-2-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)amino]quinolin-4-yl]methyl]piperazin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 25103623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).