(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(5-bromo-2-pyridinyl)methanone

C15H19BrN2O2 — CID 81097012

IUPAC(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(5-bromo-2-pyridinyl)methanone
SMILESO=C(c1ccc(Br)cn1)N1CCC2(O)CCCCC2C1
InChIInChI=1S/C15H19BrN2O2/c16-12-4-5-13(17-9-12)14(19)18-8-7-15(20)6-2-1-3-11(15)10-18/h4-5,9,11,20H,1-3,6-8,10H2
InChIKeyJDFRSNBIPZUSOA-UHFFFAOYSA-N
MW339.23 g/mol
LogP2.61
Rot. Bonds1

About (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(5-bromo-2-pyridinyl)methanone

(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(5-bromo-2-pyridinyl)methanone (PubChem CID 81097012) has the molecular formula C15H19BrN2O2 and a molecular weight of 339.23 g/mol. Its IUPAC name is (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(5-bromo-2-pyridinyl)methanone.

Molecular Properties

Compound Name(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(5-bromo-2-pyridinyl)methanone
PubChem CID81097012
Molecular FormulaC15H19BrN2O2
Molecular Weight339.23 g/mol
Exact Mass338.06
IUPAC Name(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(5-bromo-2-pyridinyl)methanone
SMILESO=C(c1ccc(Br)cn1)N1CCC2(O)CCCCC2C1
InChIInChI=1S/C15H19BrN2O2/c16-12-4-5-13(17-9-12)14(19)18-8-7-15(20)6-2-1-3-11(15)10-18/h4-5,9,11,20H,1-3,6-8,10H2
InChIKeyJDFRSNBIPZUSOA-UHFFFAOYSA-N
XLogP2.61
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.23
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(5-bromo-2-pyridinyl)methanone with MolForge

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Related Compounds

(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(5-chloro-2-pyridinyl)methanone
CID 81098091
[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(4-bromophenyl)methanone
CID 7012089
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(5-methylpyrazin-2-yl)methanone
CID 81095354
3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl)-1H-pyridazin-6-one
CID 81097855
8-azaspiro[4.5]decan-8-yl-(5-bromo-2-pyridinyl)methanone
CID 63161313
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(4-bromo-2-fluorophenyl)methanone
CID 81099676
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(4-chloro-2-pyridinyl)methanone
CID 81104059
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(4-bromo-2-sulfanylphenyl)methanone
CID 107032962
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(4-amino-3-pyridinyl)methanone
CID 81256985
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(2-chloro-3-pyridinyl)methanone
CID 81103131
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(3-bromo-5-chlorophenyl)methanone
CID 103827033
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(4-chloro-3-pyridinyl)methanone
CID 81232865

Frequently Asked Questions

What is the IUPAC name of (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(5-bromo-2-pyridinyl)methanone?
The IUPAC name of (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(5-bromo-2-pyridinyl)methanone (CID 81097012) is (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(5-bromo-2-pyridinyl)methanone.
What is the SMILES notation for (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(5-bromo-2-pyridinyl)methanone?
The canonical SMILES for (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(5-bromo-2-pyridinyl)methanone is O=C(c1ccc(Br)cn1)N1CCC2(O)CCCCC2C1.
What is the InChIKey of (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(5-bromo-2-pyridinyl)methanone?
The InChIKey is JDFRSNBIPZUSOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O2/c16-12-4-5-13(17-9-12)14(19)18-8-7-15(20)6-2-1-3-11(15)10-18/h4-5,9,11,20H,1-3,6-8,10H2.
What are the key properties of (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(5-bromo-2-pyridinyl)methanone?
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(5-bromo-2-pyridinyl)methanone has a molecular weight of 339.23 g/mol, XLogP of 2.61, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(5-bromo-2-pyridinyl)methanone is sourced from PubChem (CID 81097012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).