(4aR,6R,8aR)-6-bromo-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline

C9H16BrN — CID 11887489

IUPAC(4aR,6R,8aR)-6-bromo-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline
SMILESBr[C@@H]1CC[C@H]2CNCC[C@@H]2C1
InChIInChI=1S/C9H16BrN/c10-9-2-1-8-6-11-4-3-7(8)5-9/h7-9,11H,1-6H2/t7-,8+,9-/m1/s1
InChIKeyQSYBGLAAGQLQGI-HRDYMLBCSA-N
MW218.14 g/mol
LogP2.16
Rot. Bonds

About (4aR,6R,8aR)-6-bromo-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline

(4aR,6R,8aR)-6-bromo-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline (PubChem CID 11887489) has the molecular formula C9H16BrN and a molecular weight of 218.14 g/mol. Its IUPAC name is (4aR,6R,8aR)-6-bromo-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline.

Molecular Properties

Compound Name(4aR,6R,8aR)-6-bromo-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline
PubChem CID11887489
Molecular FormulaC9H16BrN
Molecular Weight218.14 g/mol
Exact Mass217.05
IUPAC Name(4aR,6R,8aR)-6-bromo-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline
SMILESBr[C@@H]1CC[C@H]2CNCC[C@@H]2C1
InChIInChI=1S/C9H16BrN/c10-9-2-1-8-6-11-4-3-7(8)5-9/h7-9,11H,1-6H2/t7-,8+,9-/m1/s1
InChIKeyQSYBGLAAGQLQGI-HRDYMLBCSA-N
XLogP2.16
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.14
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (4aR,6R,8aR)-6-bromo-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline with MolForge

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Related Compounds

5-bromo-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole
CID 130804480
1,2,3,4,4a,5,6,7,8,8a-decahydro-2,6-naphthyridine
CID 5255831
3-cyclopropylpyrrolidine;hydrochloride
CID 162517794
1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-6-amine
CID 135184580
1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-6-amine;hydrochloride
CID 135184579
(4aR,6S,8aR)-6-azido-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline
CID 130968980
6-azido-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline
CID 90990198
bis(1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline);silane
CID 158507793
(3-bromocyclopentyl)cycloheptane
CID 82925250
(4aR,9aR)-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-cyclohepta[c]pyridine
CID 92720083
2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[c]pyridine;hydrochloride
CID 131638052
(4aS,10aR)-1,2,3,4,4a,5,6,7,8,9,10,10a-dodecahydrocycloocta[c]pyridine
CID 164752917

Frequently Asked Questions

What is the IUPAC name of (4aR,6R,8aR)-6-bromo-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline?
The IUPAC name of (4aR,6R,8aR)-6-bromo-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline (CID 11887489) is (4aR,6R,8aR)-6-bromo-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline.
What is the SMILES notation for (4aR,6R,8aR)-6-bromo-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline?
The canonical SMILES for (4aR,6R,8aR)-6-bromo-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline is Br[C@@H]1CC[C@H]2CNCC[C@@H]2C1.
What is the InChIKey of (4aR,6R,8aR)-6-bromo-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline?
The InChIKey is QSYBGLAAGQLQGI-HRDYMLBCSA-N. The full InChI is InChI=1S/C9H16BrN/c10-9-2-1-8-6-11-4-3-7(8)5-9/h7-9,11H,1-6H2/t7-,8+,9-/m1/s1.
What are the key properties of (4aR,6R,8aR)-6-bromo-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline?
(4aR,6R,8aR)-6-bromo-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline has a molecular weight of 218.14 g/mol, XLogP of 2.16, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6R,8aR)-6-bromo-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline is sourced from PubChem (CID 11887489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).