tert-butyl (1R,5R)-3-[2-[6-bromo-3-[[hexyl(methyl)amino]methyl]-2-pyridinyl]acetyl]-5-ethenyl-2-azabicyclo[3.1.0]hexane-2-carboxylate

C27H40BrN3O3 — CID 159019067

About tert-butyl (1R,5R)-3-[2-[6-bromo-3-[[hexyl(methyl)amino]methyl]-2-pyridinyl]acetyl]-5-ethenyl-2-azabicyclo[3.1.0]hexane-2-carboxylate

tert-butyl (1R,5R)-3-[2-[6-bromo-3-[[hexyl(methyl)amino]methyl]-2-pyridinyl]acetyl]-5-ethenyl-2-azabicyclo[3.1.0]hexane-2-carboxylate (PubChem CID 159019067) has the molecular formula C27H40BrN3O3 and a molecular weight of 534.54 g/mol. Its IUPAC name is tert-butyl (1R,5R)-3-[2-[6-bromo-3-[[hexyl(methyl)amino]methyl]-2-pyridinyl]acetyl]-5-ethenyl-2-azabicyclo[3.1.0]hexane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1R,5R)-3-[2-[6-bromo-3-[[hexyl(methyl)amino]methyl]-2-pyridinyl]acetyl]-5-ethenyl-2-azabicyclo[3.1.0]hexane-2-carboxylate
• PubChem CID: 159019067
• Molecular Formula: C27H40BrN3O3
• Molecular Weight: 534.54 g/mol
• Exact Mass: 533.23
• IUPAC Name: tert-butyl (1R,5R)-3-[2-[6-bromo-3-[[hexyl(methyl)amino]methyl]-2-pyridinyl]acetyl]-5-ethenyl-2-azabicyclo[3.1.0]hexane-2-carboxylate
• SMILES: C=C[C@@]12CC(C(=O)Cc3nc(Br)ccc3CN(C)CCCCCC)N(C(=O)OC(C)(C)C)[C@@H]1C2
• InChI: InChI=1S/C27H40BrN3O3/c1-7-9-10-11-14-30(6)18-19-12-13-24(28)29-20(19)15-22(32)21-16-27(8-2)17-23(27)31(21)25(33)34-26(3,4)5/h8,12-13,21,23H,2,7,9-11,14-18H2,1,3-6H3/t21?,23-,27+/m1/s1
• InChIKey: ZMUSCJHQQHWIPJ-QHGYMGQKSA-N
• XLogP: 5.92
• TPSA: 62.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.54
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5R)-3-[2-[6-bromo-3-[[hexyl(methyl)amino]methyl]-2-pyridinyl]acetyl]-5-ethenyl-2-azabicyclo[3.1.0]hexane-2-carboxylate?

The IUPAC name of tert-butyl (1R,5R)-3-[2-[6-bromo-3-[[hexyl(methyl)amino]methyl]-2-pyridinyl]acetyl]-5-ethenyl-2-azabicyclo[3.1.0]hexane-2-carboxylate (CID 159019067) is tert-butyl (1R,5R)-3-[2-[6-bromo-3-[[hexyl(methyl)amino]methyl]-2-pyridinyl]acetyl]-5-ethenyl-2-azabicyclo[3.1.0]hexane-2-carboxylate.

What is the SMILES notation for tert-butyl (1R,5R)-3-[2-[6-bromo-3-[[hexyl(methyl)amino]methyl]-2-pyridinyl]acetyl]-5-ethenyl-2-azabicyclo[3.1.0]hexane-2-carboxylate?

The canonical SMILES for tert-butyl (1R,5R)-3-[2-[6-bromo-3-[[hexyl(methyl)amino]methyl]-2-pyridinyl]acetyl]-5-ethenyl-2-azabicyclo[3.1.0]hexane-2-carboxylate is C=C[C@@]12CC(C(=O)Cc3nc(Br)ccc3CN(C)CCCCCC)N(C(=O)OC(C)(C)C)[C@@H]1C2.

What is the InChIKey of tert-butyl (1R,5R)-3-[2-[6-bromo-3-[[hexyl(methyl)amino]methyl]-2-pyridinyl]acetyl]-5-ethenyl-2-azabicyclo[3.1.0]hexane-2-carboxylate?

The InChIKey is ZMUSCJHQQHWIPJ-QHGYMGQKSA-N. The full InChI is InChI=1S/C27H40BrN3O3/c1-7-9-10-11-14-30(6)18-19-12-13-24(28)29-20(19)15-22(32)21-16-27(8-2)17-23(27)31(21)25(33)34-26(3,4)5/h8,12-13,21,23H,2,7,9-11,14-18H2,1,3-6H3/t21?,23-,27+/m1/s1.

What are the key properties of tert-butyl (1R,5R)-3-[2-[6-bromo-3-[[hexyl(methyl)amino]methyl]-2-pyridinyl]acetyl]-5-ethenyl-2-azabicyclo[3.1.0]hexane-2-carboxylate?

tert-butyl (1R,5R)-3-[2-[6-bromo-3-[[hexyl(methyl)amino]methyl]-2-pyridinyl]acetyl]-5-ethenyl-2-azabicyclo[3.1.0]hexane-2-carboxylate has a molecular weight of 534.54 g/mol, XLogP of 5.92, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1R,5R)-3-[2-[6-bromo-3-[[hexyl(methyl)amino]methyl]-2-pyridinyl]acetyl]-5-ethenyl-2-azabicyclo[3.1.0]hexane-2-carboxylate is sourced from PubChem (CID 159019067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).