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

C15H22N4O2 — CID 136990715

IUPAC5-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-N'-hydroxypyridine-2-carboximidamide
SMILESN/C(=N/O)c1ccc(N2CCC3(O)CCCCC3C2)cn1
InChIInChI=1S/C15H22N4O2/c16-14(18-21)13-5-4-12(9-17-13)19-8-7-15(20)6-2-1-3-11(15)10-19/h4-5,9,11,20-21H,1-3,6-8,10H2,(H2,16,18)
InChIKeyPASIOPBPYZGUOD-UHFFFAOYSA-N
MW290.37 g/mol
LogP1.31
Rot. Bonds2

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

5-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-N'-hydroxypyridine-2-carboximidamide (PubChem CID 136990715) has the molecular formula C15H22N4O2 and a molecular weight of 290.37 g/mol. Its IUPAC name is 5-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-N'-hydroxypyridine-2-carboximidamide.

Molecular Properties

Compound Name5-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-N'-hydroxypyridine-2-carboximidamide
PubChem CID136990715
Molecular FormulaC15H22N4O2
Molecular Weight290.37 g/mol
Exact Mass290.17
IUPAC Name5-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-N'-hydroxypyridine-2-carboximidamide
SMILESN/C(=N/O)c1ccc(N2CCC3(O)CCCCC3C2)cn1
InChIInChI=1S/C15H22N4O2/c16-14(18-21)13-5-4-12(9-17-13)19-8-7-15(20)6-2-1-3-11(15)10-19/h4-5,9,11,20-21H,1-3,6-8,10H2,(H2,16,18)
InChIKeyPASIOPBPYZGUOD-UHFFFAOYSA-N
XLogP1.31
TPSA94.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-N'-hydroxypyridine-2-carboximidamide?
The IUPAC name of 5-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-N'-hydroxypyridine-2-carboximidamide (CID 136990715) is 5-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-N'-hydroxypyridine-2-carboximidamide.
What is the SMILES notation for 5-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-N'-hydroxypyridine-2-carboximidamide?
The canonical SMILES for 5-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-N'-hydroxypyridine-2-carboximidamide is N/C(=N/O)c1ccc(N2CCC3(O)CCCCC3C2)cn1.
What is the InChIKey of 5-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-N'-hydroxypyridine-2-carboximidamide?
The InChIKey is PASIOPBPYZGUOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O2/c16-14(18-21)13-5-4-12(9-17-13)19-8-7-15(20)6-2-1-3-11(15)10-19/h4-5,9,11,20-21H,1-3,6-8,10H2,(H2,16,18).
What are the key properties of 5-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-N'-hydroxypyridine-2-carboximidamide?
5-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-N'-hydroxypyridine-2-carboximidamide has a molecular weight of 290.37 g/mol, XLogP of 1.31, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-N'-hydroxypyridine-2-carboximidamide is sourced from PubChem (CID 136990715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).