tert-butyl 8-bromo-9-chloro-7-fluoro-3-oxo-5-(2-piperidin-1-ylethoxy)spiro[1,4-dihydropyrazino[2,3-c]quinoline-2,4'-piperidine]-1'-carboxylate

C27H34BrClFN5O4 — CID 162457688

About tert-butyl 8-bromo-9-chloro-7-fluoro-3-oxo-5-(2-piperidin-1-ylethoxy)spiro[1,4-dihydropyrazino[2,3-c]quinoline-2,4'-piperidine]-1'-carboxylate

tert-butyl 8-bromo-9-chloro-7-fluoro-3-oxo-5-(2-piperidin-1-ylethoxy)spiro[1,4-dihydropyrazino[2,3-c]quinoline-2,4'-piperidine]-1'-carboxylate (PubChem CID 162457688) has the molecular formula C27H34BrClFN5O4 and a molecular weight of 626.96 g/mol. Its IUPAC name is tert-butyl 8-bromo-9-chloro-7-fluoro-3-oxo-5-(2-piperidin-1-ylethoxy)spiro[1,4-dihydropyrazino[2,3-c]quinoline-2,4'-piperidine]-1'-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 8-bromo-9-chloro-7-fluoro-3-oxo-5-(2-piperidin-1-ylethoxy)spiro[1,4-dihydropyrazino[2,3-c]quinoline-2,4'-piperidine]-1'-carboxylate
• PubChem CID: 162457688
• Molecular Formula: C27H34BrClFN5O4
• Molecular Weight: 626.96 g/mol
• Exact Mass: 625.15
• IUPAC Name: tert-butyl 8-bromo-9-chloro-7-fluoro-3-oxo-5-(2-piperidin-1-ylethoxy)spiro[1,4-dihydropyrazino[2,3-c]quinoline-2,4'-piperidine]-1'-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC2(CC1)Nc1c(c(OCCN3CCCCC3)nc3c(F)c(Br)c(Cl)cc13)NC2=O
• InChI: InChI=1S/C27H34BrClFN5O4/c1-26(2,3)39-25(37)35-11-7-27(8-12-35)24(36)32-22-21(33-27)16-15-17(29)18(28)19(30)20(16)31-23(22)38-14-13-34-9-5-4-6-10-34/h15,33H,4-14H2,1-3H3,(H,32,36)
• InChIKey: HSNBQPYUIPGRGL-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 96.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.96
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-bromo-9-chloro-7-fluoro-3-oxo-5-(2-piperidin-1-ylethoxy)spiro[1,4-dihydropyrazino[2,3-c]quinoline-2,4'-piperidine]-1'-carboxylate?

The IUPAC name of tert-butyl 8-bromo-9-chloro-7-fluoro-3-oxo-5-(2-piperidin-1-ylethoxy)spiro[1,4-dihydropyrazino[2,3-c]quinoline-2,4'-piperidine]-1'-carboxylate (CID 162457688) is tert-butyl 8-bromo-9-chloro-7-fluoro-3-oxo-5-(2-piperidin-1-ylethoxy)spiro[1,4-dihydropyrazino[2,3-c]quinoline-2,4'-piperidine]-1'-carboxylate.

What is the SMILES notation for tert-butyl 8-bromo-9-chloro-7-fluoro-3-oxo-5-(2-piperidin-1-ylethoxy)spiro[1,4-dihydropyrazino[2,3-c]quinoline-2,4'-piperidine]-1'-carboxylate?

The canonical SMILES for tert-butyl 8-bromo-9-chloro-7-fluoro-3-oxo-5-(2-piperidin-1-ylethoxy)spiro[1,4-dihydropyrazino[2,3-c]quinoline-2,4'-piperidine]-1'-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)Nc1c(c(OCCN3CCCCC3)nc3c(F)c(Br)c(Cl)cc13)NC2=O.

What is the InChIKey of tert-butyl 8-bromo-9-chloro-7-fluoro-3-oxo-5-(2-piperidin-1-ylethoxy)spiro[1,4-dihydropyrazino[2,3-c]quinoline-2,4'-piperidine]-1'-carboxylate?

The InChIKey is HSNBQPYUIPGRGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34BrClFN5O4/c1-26(2,3)39-25(37)35-11-7-27(8-12-35)24(36)32-22-21(33-27)16-15-17(29)18(28)19(30)20(16)31-23(22)38-14-13-34-9-5-4-6-10-34/h15,33H,4-14H2,1-3H3,(H,32,36).

What are the key properties of tert-butyl 8-bromo-9-chloro-7-fluoro-3-oxo-5-(2-piperidin-1-ylethoxy)spiro[1,4-dihydropyrazino[2,3-c]quinoline-2,4'-piperidine]-1'-carboxylate?

tert-butyl 8-bromo-9-chloro-7-fluoro-3-oxo-5-(2-piperidin-1-ylethoxy)spiro[1,4-dihydropyrazino[2,3-c]quinoline-2,4'-piperidine]-1'-carboxylate has a molecular weight of 626.96 g/mol, XLogP of 5.79, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 8-bromo-9-chloro-7-fluoro-3-oxo-5-(2-piperidin-1-ylethoxy)spiro[1,4-dihydropyrazino[2,3-c]quinoline-2,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 162457688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).