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

C25H30BrN5O4 — CID 25103012

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

tert-butyl N-[1-[[7-bromo-2-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)amino]quinolin-4-yl]methyl]pyrrolidin-3-yl]carbamate (PubChem CID 25103012) has the molecular formula C25H30BrN5O4 and a molecular weight of 544.45 g/mol. Its IUPAC name is tert-butyl N-[1-[[7-bromo-2-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)amino]quinolin-4-yl]methyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[7-bromo-2-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)amino]quinolin-4-yl]methyl]pyrrolidin-3-yl]carbamate
• PubChem CID: 25103012
• Molecular Formula: C25H30BrN5O4
• Molecular Weight: 544.45 g/mol
• Exact Mass: 543.15
• IUPAC Name: tert-butyl N-[1-[[7-bromo-2-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)amino]quinolin-4-yl]methyl]pyrrolidin-3-yl]carbamate
• SMILES: CC1=C(C)C(=O)N(Nc2cc(CN3CCC(NC(=O)OC(C)(C)C)C3)c3ccc(Br)cc3n2)C1=O
• InChI: InChI=1S/C25H30BrN5O4/c1-14-15(2)23(33)31(22(14)32)29-21-10-16(19-7-6-17(26)11-20(19)28-21)12-30-9-8-18(13-30)27-24(34)35-25(3,4)5/h6-7,10-11,18H,8-9,12-13H2,1-5H3,(H,27,34)(H,28,29)
• InChIKey: HAKQOJGOGZZGKF-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 103.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.45
LogP ≤ 5	4.13
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 N-[1-[[7-bromo-2-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)amino]quinolin-4-yl]methyl]pyrrolidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[7-bromo-2-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)amino]quinolin-4-yl]methyl]pyrrolidin-3-yl]carbamate (CID 25103012) is tert-butyl N-[1-[[7-bromo-2-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)amino]quinolin-4-yl]methyl]pyrrolidin-3-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[[7-bromo-2-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)amino]quinolin-4-yl]methyl]pyrrolidin-3-yl]carbamate is CC1=C(C)C(=O)N(Nc2cc(CN3CCC(NC(=O)OC(C)(C)C)C3)c3ccc(Br)cc3n2)C1=O.

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

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

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

tert-butyl N-[1-[[7-bromo-2-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)amino]quinolin-4-yl]methyl]pyrrolidin-3-yl]carbamate has a molecular weight of 544.45 g/mol, XLogP of 4.13, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[7-bromo-2-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)amino]quinolin-4-yl]methyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 25103012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).