tert-butyl 3-[(6-bromo-3-nitroquinolin-4-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate

C21H25BrN4O4 — CID 118101847

About tert-butyl 3-[(6-bromo-3-nitroquinolin-4-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[(6-bromo-3-nitroquinolin-4-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 118101847) has the molecular formula C21H25BrN4O4 and a molecular weight of 477.36 g/mol. Its IUPAC name is tert-butyl 3-[(6-bromo-3-nitroquinolin-4-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[(6-bromo-3-nitroquinolin-4-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 118101847
• Molecular Formula: C21H25BrN4O4
• Molecular Weight: 477.36 g/mol
• Exact Mass: 476.11
• IUPAC Name: tert-butyl 3-[(6-bromo-3-nitroquinolin-4-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C2CCC1CC(Nc1c([N+](=O)[O-])cnc3ccc(Br)cc13)C2
• InChI: InChI=1S/C21H25BrN4O4/c1-21(2,3)30-20(27)25-14-5-6-15(25)10-13(9-14)24-19-16-8-12(22)4-7-17(16)23-11-18(19)26(28)29/h4,7-8,11,13-15H,5-6,9-10H2,1-3H3,(H,23,24)
• InChIKey: OSOSQKICTLHZGU-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 97.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.36
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(6-bromo-3-nitroquinolin-4-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl 3-[(6-bromo-3-nitroquinolin-4-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 118101847) is tert-butyl 3-[(6-bromo-3-nitroquinolin-4-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl 3-[(6-bromo-3-nitroquinolin-4-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl 3-[(6-bromo-3-nitroquinolin-4-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1C2CCC1CC(Nc1c([N+](=O)[O-])cnc3ccc(Br)cc13)C2.

What is the InChIKey of tert-butyl 3-[(6-bromo-3-nitroquinolin-4-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is OSOSQKICTLHZGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN4O4/c1-21(2,3)30-20(27)25-14-5-6-15(25)10-13(9-14)24-19-16-8-12(22)4-7-17(16)23-11-18(19)26(28)29/h4,7-8,11,13-15H,5-6,9-10H2,1-3H3,(H,23,24).

What are the key properties of tert-butyl 3-[(6-bromo-3-nitroquinolin-4-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl 3-[(6-bromo-3-nitroquinolin-4-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 477.36 g/mol, XLogP of 5.25, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[(6-bromo-3-nitroquinolin-4-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 118101847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).