6-bromo-4-chloro-3-nitroquinoline;tert-butyl 3-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;methane

C43H55Br2ClN8O8 — CID 161441500

About 6-bromo-4-chloro-3-nitroquinoline;tert-butyl 3-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;methane

6-bromo-4-chloro-3-nitroquinoline;tert-butyl 3-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;methane (PubChem CID 161441500) has the molecular formula C43H55Br2ClN8O8 and a molecular weight of 1007.22 g/mol. Its IUPAC name is 6-bromo-4-chloro-3-nitroquinoline;tert-butyl 3-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;methane.

Molecular Properties

• Compound Name: 6-bromo-4-chloro-3-nitroquinoline;tert-butyl 3-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;methane
• PubChem CID: 161441500
• Molecular Formula: C43H55Br2ClN8O8
• Molecular Weight: 1007.22 g/mol
• Exact Mass: 1004.22
• IUPAC Name: 6-bromo-4-chloro-3-nitroquinoline;tert-butyl 3-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;methane
• SMILES: C.CC(C)(C)OC(=O)N1C2CCC1CC(N)C2.CC(C)(C)OC(=O)N1C2CCC1CC(Nc1c([N+](=O)[O-])cnc3ccc(Br)cc13)C2.O=[N+]([O-])c1cnc2ccc(Br)cc2c1Cl
• InChI: InChI=1S/C21H25BrN4O4.C12H22N2O2.C9H4BrClN2O2.CH4/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;1-12(2,3)16-11(15)14-9-4-5-10(14)7-8(13)6-9;10-5-1-2-7-6(3-5)9(11)8(4-12-7)13(14)15;/h4,7-8,11,13-15H,5-6,9-10H2,1-3H3,(H,23,24);8-10H,4-7,13H2,1-3H3;1-4H;1H4
• InChIKey: VZIGGTGXPUYGOP-UHFFFAOYSA-N
• XLogP: 11.32
• TPSA: 209.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1007.22
LogP ≤ 5	11.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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 6-bromo-4-chloro-3-nitroquinoline;tert-butyl 3-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;methane?

The IUPAC name of 6-bromo-4-chloro-3-nitroquinoline;tert-butyl 3-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;methane (CID 161441500) is 6-bromo-4-chloro-3-nitroquinoline;tert-butyl 3-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;methane.

What is the SMILES notation for 6-bromo-4-chloro-3-nitroquinoline;tert-butyl 3-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;methane?

The canonical SMILES for 6-bromo-4-chloro-3-nitroquinoline;tert-butyl 3-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;methane is C.CC(C)(C)OC(=O)N1C2CCC1CC(N)C2.CC(C)(C)OC(=O)N1C2CCC1CC(Nc1c([N+](=O)[O-])cnc3ccc(Br)cc13)C2.O=[N+]([O-])c1cnc2ccc(Br)cc2c1Cl.

What is the InChIKey of 6-bromo-4-chloro-3-nitroquinoline;tert-butyl 3-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;methane?

The InChIKey is VZIGGTGXPUYGOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN4O4.C12H22N2O2.C9H4BrClN2O2.CH4/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;1-12(2,3)16-11(15)14-9-4-5-10(14)7-8(13)6-9;10-5-1-2-7-6(3-5)9(11)8(4-12-7)13(14)15;/h4,7-8,11,13-15H,5-6,9-10H2,1-3H3,(H,23,24);8-10H,4-7,13H2,1-3H3;1-4H;1H4.

What are the key properties of 6-bromo-4-chloro-3-nitroquinoline;tert-butyl 3-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;methane?

6-bromo-4-chloro-3-nitroquinoline;tert-butyl 3-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;methane has a molecular weight of 1007.22 g/mol, XLogP of 11.32, 4 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-4-chloro-3-nitroquinoline;tert-butyl 3-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;methane is sourced from PubChem (CID 161441500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).