Basic information
- CAS
126999-38-0- Standard SMILES
O=C(NC12CC3CC(CC(C3)C1)C2)c1cncc(Br)c1- InChIKey
ZZAVMUUVTVJDNX-UHFFFAOYSA-N- Molecular formula
- C16H19BrN2O
- Average molar mass
- 335.24 g/mol
- Monoisotopic mass
- 334.06808
Names & identifiers
- Preferred name
- 3-Pyridinecarboxamide, 5-bromo-N-tricyclo(3.3.1.1(sup 3,7))dec-1-yl-
- IUPAC
- N-(1-adamantyl)-5-bromopyridine-3-carboxamide
Names & synonyms
126999-38-01-(5-Bromonicotinoylamino)adamantaneBRN 42588873-Pyridinecarboxamide, 5-bromo-N-tricyclo(3.3.1.1(sup 3,7))dec-1-yl-DTXSID701553595-Bromo-N-tricyclo(3.3.1.1(sup 3,7))dec-1-yl-3-pyridinecarboxamideRefChem:282095DTXCID50778503-Pyridinecarboxamide,5-bromo-N-tricyclo[3.3.1.13,7]dec-1-yl-N-(1-adamantyl)-5-bromopyridine-3-carboxamideCBDivE_015628MLS001171158
Show more names
SCHEMBL6084997CHEMBL1491030HMS2902D13N-1-adamantyl-5-bromonicotinamideZINC04007183AKOS001039968NCGC00246046-01SMR000589775
Database identifiers
- CAS
126999-38-0- PubChem CID
- 64616
- DTXSID
DTXSID70155359- ChEMBL
CHEMBL1491030
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 42 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 370
Experimental & physicochemical properties
Solubility8.5 [ug/mL] (The mean of the results at pH 7.4)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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