N'-hydroxy-3-[(7-hydroxyisoquinolin-1-yl)-methylamino]propanimidamide

C13H16N4O2 — CID 106537033

IUPACN'-hydroxy-3-[(7-hydroxyisoquinolin-1-yl)-methylamino]propanimidamide
SMILESCN(CC/C(N)=N/O)c1nccc2ccc(O)cc12
InChIInChI=1S/C13H16N4O2/c1-17(7-5-12(14)16-19)13-11-8-10(18)3-2-9(11)4-6-15-13/h2-4,6,8,18-19H,5,7H2,1H3,(H2,14,16)
InChIKeySBGLDZUZPYVKSO-UHFFFAOYSA-N
MW260.30 g/mol
LogP1.51
Rot. Bonds4

About N'-hydroxy-3-[(7-hydroxyisoquinolin-1-yl)-methylamino]propanimidamide

N'-hydroxy-3-[(7-hydroxyisoquinolin-1-yl)-methylamino]propanimidamide (PubChem CID 106537033) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is N'-hydroxy-3-[(7-hydroxyisoquinolin-1-yl)-methylamino]propanimidamide.

Molecular Properties

Compound NameN'-hydroxy-3-[(7-hydroxyisoquinolin-1-yl)-methylamino]propanimidamide
PubChem CID106537033
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC NameN'-hydroxy-3-[(7-hydroxyisoquinolin-1-yl)-methylamino]propanimidamide
SMILESCN(CC/C(N)=N/O)c1nccc2ccc(O)cc12
InChIInChI=1S/C13H16N4O2/c1-17(7-5-12(14)16-19)13-11-8-10(18)3-2-9(11)4-6-15-13/h2-4,6,8,18-19H,5,7H2,1H3,(H2,14,16)
InChIKeySBGLDZUZPYVKSO-UHFFFAOYSA-N
XLogP1.51
TPSA94.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 51.51
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 N'-hydroxy-3-[(7-hydroxyisoquinolin-1-yl)-methylamino]propanimidamide?
The IUPAC name of N'-hydroxy-3-[(7-hydroxyisoquinolin-1-yl)-methylamino]propanimidamide (CID 106537033) is N'-hydroxy-3-[(7-hydroxyisoquinolin-1-yl)-methylamino]propanimidamide.
What is the SMILES notation for N'-hydroxy-3-[(7-hydroxyisoquinolin-1-yl)-methylamino]propanimidamide?
The canonical SMILES for N'-hydroxy-3-[(7-hydroxyisoquinolin-1-yl)-methylamino]propanimidamide is CN(CC/C(N)=N/O)c1nccc2ccc(O)cc12.
What is the InChIKey of N'-hydroxy-3-[(7-hydroxyisoquinolin-1-yl)-methylamino]propanimidamide?
The InChIKey is SBGLDZUZPYVKSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-17(7-5-12(14)16-19)13-11-8-10(18)3-2-9(11)4-6-15-13/h2-4,6,8,18-19H,5,7H2,1H3,(H2,14,16).
What are the key properties of N'-hydroxy-3-[(7-hydroxyisoquinolin-1-yl)-methylamino]propanimidamide?
N'-hydroxy-3-[(7-hydroxyisoquinolin-1-yl)-methylamino]propanimidamide has a molecular weight of 260.30 g/mol, XLogP of 1.51, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-3-[(7-hydroxyisoquinolin-1-yl)-methylamino]propanimidamide is sourced from PubChem (CID 106537033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).