2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-6-methylpyridine-4-carboximidamide

C16H24N4O — CID 114769124

IUPAC2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-6-methylpyridine-4-carboximidamide
SMILES[H]/N=C(\N)c1cc(C)nc(N2CCC3(O)CCCCC3C2)c1
InChIInChI=1S/C16H24N4O/c1-11-8-12(15(17)18)9-14(19-11)20-7-6-16(21)5-3-2-4-13(16)10-20/h8-9,13,21H,2-7,10H2,1H3,(H3,17,18)
InChIKeyHJFLUIWRAIRCMA-UHFFFAOYSA-N
MW288.39 g/mol
LogP1.81
Rot. Bonds2

About 2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-6-methylpyridine-4-carboximidamide

2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-6-methylpyridine-4-carboximidamide (PubChem CID 114769124) has the molecular formula C16H24N4O and a molecular weight of 288.39 g/mol. Its IUPAC name is 2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-6-methylpyridine-4-carboximidamide.

Molecular Properties

Compound Name2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-6-methylpyridine-4-carboximidamide
PubChem CID114769124
Molecular FormulaC16H24N4O
Molecular Weight288.39 g/mol
Exact Mass288.20
IUPAC Name2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-6-methylpyridine-4-carboximidamide
SMILES[H]/N=C(\N)c1cc(C)nc(N2CCC3(O)CCCCC3C2)c1
InChIInChI=1S/C16H24N4O/c1-11-8-12(15(17)18)9-14(19-11)20-7-6-16(21)5-3-2-4-13(16)10-20/h8-9,13,21H,2-7,10H2,1H3,(H3,17,18)
InChIKeyHJFLUIWRAIRCMA-UHFFFAOYSA-N
XLogP1.81
TPSA86.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-6-methylpyridine-4-carboximidamide?
The IUPAC name of 2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-6-methylpyridine-4-carboximidamide (CID 114769124) is 2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-6-methylpyridine-4-carboximidamide.
What is the SMILES notation for 2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-6-methylpyridine-4-carboximidamide?
The canonical SMILES for 2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-6-methylpyridine-4-carboximidamide is [H]/N=C(\N)c1cc(C)nc(N2CCC3(O)CCCCC3C2)c1.
What is the InChIKey of 2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-6-methylpyridine-4-carboximidamide?
The InChIKey is HJFLUIWRAIRCMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O/c1-11-8-12(15(17)18)9-14(19-11)20-7-6-16(21)5-3-2-4-13(16)10-20/h8-9,13,21H,2-7,10H2,1H3,(H3,17,18).
What are the key properties of 2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-6-methylpyridine-4-carboximidamide?
2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-6-methylpyridine-4-carboximidamide has a molecular weight of 288.39 g/mol, XLogP of 1.81, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-6-methylpyridine-4-carboximidamide is sourced from PubChem (CID 114769124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).