N-[(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2-bromo-N-phenylacetamide;(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-N-phenyl-9-azabicyclo[3.3.1]nonan-3-amine;2-bromoacetyl bromide

C50H71Br3N4O2 — CID 161087797

About N-[(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2-bromo-N-phenylacetamide;(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-N-phenyl-9-azabicyclo[3.3.1]nonan-3-amine;2-bromoacetyl bromide

N-[(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2-bromo-N-phenylacetamide;(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-N-phenyl-9-azabicyclo[3.3.1]nonan-3-amine;2-bromoacetyl bromide (PubChem CID 161087797) has the molecular formula C50H71Br3N4O2 and a molecular weight of 999.86 g/mol. Its IUPAC name is N-[(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2-bromo-N-phenylacetamide;(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-N-phenyl-9-azabicyclo[3.3.1]nonan-3-amine;2-bromoacetyl bromide.

Molecular Properties

• Compound Name: N-[(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2-bromo-N-phenylacetamide;(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-N-phenyl-9-azabicyclo[3.3.1]nonan-3-amine;2-bromoacetyl bromide
• PubChem CID: 161087797
• Molecular Formula: C50H71Br3N4O2
• Molecular Weight: 999.86 g/mol
• Exact Mass: 996.31
• IUPAC Name: N-[(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2-bromo-N-phenylacetamide;(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-N-phenyl-9-azabicyclo[3.3.1]nonan-3-amine;2-bromoacetyl bromide
• SMILES: O=C(Br)CBr.O=C(CBr)N(c1ccccc1)C1C[C@H]2CCC[C@@H](C1)N2C1C[C@H]2CCC[C@@H](C1)C2.c1ccc(NC2C[C@H]3CCC[C@@H](C2)N3C2C[C@H]3CCC[C@@H](C2)C3)cc1
• InChI: InChI=1S/C25H35BrN2O.C23H34N2.C2H2Br2O/c26-17-25(29)28(20-8-2-1-3-9-20)24-15-21-10-5-11-22(16-24)27(21)23-13-18-6-4-7-19(12-18)14-23;1-2-8-19(9-3-1)24-20-15-21-10-5-11-22(16-20)25(21)23-13-17-6-4-7-18(12-17)14-23;3-1-2(4)5/h1-3,8-9,18-19,21-24H,4-7,10-17H2;1-3,8-9,17-18,20-24H,4-7,10-16H2;1H2/t18-,19+,21-,22+,23?,24?;17-,18+,20?,21-,22+,23?
• InChIKey: UGTJPFLMWVCKQD-OYSIGTADSA-N
• XLogP: 12.52
• TPSA: 55.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	999.86
LogP ≤ 5	12.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2-bromo-N-phenylacetamide;(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-N-phenyl-9-azabicyclo[3.3.1]nonan-3-amine;2-bromoacetyl bromide?

The IUPAC name of N-[(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2-bromo-N-phenylacetamide;(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-N-phenyl-9-azabicyclo[3.3.1]nonan-3-amine;2-bromoacetyl bromide (CID 161087797) is N-[(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2-bromo-N-phenylacetamide;(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-N-phenyl-9-azabicyclo[3.3.1]nonan-3-amine;2-bromoacetyl bromide.

What is the SMILES notation for N-[(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2-bromo-N-phenylacetamide;(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-N-phenyl-9-azabicyclo[3.3.1]nonan-3-amine;2-bromoacetyl bromide?

The canonical SMILES for N-[(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2-bromo-N-phenylacetamide;(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-N-phenyl-9-azabicyclo[3.3.1]nonan-3-amine;2-bromoacetyl bromide is O=C(Br)CBr.O=C(CBr)N(c1ccccc1)C1C[C@H]2CCC[C@@H](C1)N2C1C[C@H]2CCC[C@@H](C1)C2.c1ccc(NC2C[C@H]3CCC[C@@H](C2)N3C2C[C@H]3CCC[C@@H](C2)C3)cc1.

What is the InChIKey of N-[(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2-bromo-N-phenylacetamide;(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-N-phenyl-9-azabicyclo[3.3.1]nonan-3-amine;2-bromoacetyl bromide?

The InChIKey is UGTJPFLMWVCKQD-OYSIGTADSA-N. The full InChI is InChI=1S/C25H35BrN2O.C23H34N2.C2H2Br2O/c26-17-25(29)28(20-8-2-1-3-9-20)24-15-21-10-5-11-22(16-24)27(21)23-13-18-6-4-7-19(12-18)14-23;1-2-8-19(9-3-1)24-20-15-21-10-5-11-22(16-20)25(21)23-13-17-6-4-7-18(12-17)14-23;3-1-2(4)5/h1-3,8-9,18-19,21-24H,4-7,10-17H2;1-3,8-9,17-18,20-24H,4-7,10-16H2;1H2/t18-,19+,21-,22+,23?,24?;17-,18+,20?,21-,22+,23?;.

What are the key properties of N-[(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2-bromo-N-phenylacetamide;(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-N-phenyl-9-azabicyclo[3.3.1]nonan-3-amine;2-bromoacetyl bromide?

N-[(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2-bromo-N-phenylacetamide;(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-N-phenyl-9-azabicyclo[3.3.1]nonan-3-amine;2-bromoacetyl bromide has a molecular weight of 999.86 g/mol, XLogP of 12.52, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2-bromo-N-phenylacetamide;(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-N-phenyl-9-azabicyclo[3.3.1]nonan-3-amine;2-bromoacetyl bromide is sourced from PubChem (CID 161087797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).