tert-butyl 1'-[(4-bromo-7-fluoroisoquinolin-3-yl)methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate

C26H26BrFN4O3 — CID 134298338

About tert-butyl 1'-[(4-bromo-7-fluoroisoquinolin-3-yl)methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate

tert-butyl 1'-[(4-bromo-7-fluoroisoquinolin-3-yl)methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate (PubChem CID 134298338) has the molecular formula C26H26BrFN4O3 and a molecular weight of 541.42 g/mol. Its IUPAC name is tert-butyl 1'-[(4-bromo-7-fluoroisoquinolin-3-yl)methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 1'-[(4-bromo-7-fluoroisoquinolin-3-yl)methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate
• PubChem CID: 134298338
• Molecular Formula: C26H26BrFN4O3
• Molecular Weight: 541.42 g/mol
• Exact Mass: 540.12
• IUPAC Name: tert-butyl 1'-[(4-bromo-7-fluoroisoquinolin-3-yl)methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC2(CC1)C(=O)N(Cc1ncc3cc(F)ccc3c1Br)c1cnccc12
• InChI: InChI=1S/C26H26BrFN4O3/c1-25(2,3)35-24(34)31-10-7-26(8-11-31)19-6-9-29-14-21(19)32(23(26)33)15-20-22(27)18-5-4-17(28)12-16(18)13-30-20/h4-6,9,12-14H,7-8,10-11,15H2,1-3H3
• InChIKey: FQADLZPVVASBDO-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 75.63 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.42
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1'-[(4-bromo-7-fluoroisoquinolin-3-yl)methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate?

The IUPAC name of tert-butyl 1'-[(4-bromo-7-fluoroisoquinolin-3-yl)methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate (CID 134298338) is tert-butyl 1'-[(4-bromo-7-fluoroisoquinolin-3-yl)methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate.

What is the SMILES notation for tert-butyl 1'-[(4-bromo-7-fluoroisoquinolin-3-yl)methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate?

The canonical SMILES for tert-butyl 1'-[(4-bromo-7-fluoroisoquinolin-3-yl)methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)C(=O)N(Cc1ncc3cc(F)ccc3c1Br)c1cnccc12.

What is the InChIKey of tert-butyl 1'-[(4-bromo-7-fluoroisoquinolin-3-yl)methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate?

The InChIKey is FQADLZPVVASBDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrFN4O3/c1-25(2,3)35-24(34)31-10-7-26(8-11-31)19-6-9-29-14-21(19)32(23(26)33)15-20-22(27)18-5-4-17(28)12-16(18)13-30-20/h4-6,9,12-14H,7-8,10-11,15H2,1-3H3.

What are the key properties of tert-butyl 1'-[(4-bromo-7-fluoroisoquinolin-3-yl)methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate?

tert-butyl 1'-[(4-bromo-7-fluoroisoquinolin-3-yl)methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate has a molecular weight of 541.42 g/mol, XLogP of 5.35, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 1'-[(4-bromo-7-fluoroisoquinolin-3-yl)methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate is sourced from PubChem (CID 134298338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).