4-[2-(3-aminoisoquinolin-4-yl)ethynyl]-N'-hydroxybenzenecarboximidamide

C18H14N4O — CID 118687647

IUPAC4-[2-(3-aminoisoquinolin-4-yl)ethynyl]-N'-hydroxybenzenecarboximidamide
SMILESN/C(=N/O)c1ccc(C#Cc2c(N)ncc3ccccc23)cc1
InChIInChI=1S/C18H14N4O/c19-17(22-23)13-8-5-12(6-9-13)7-10-16-15-4-2-1-3-14(15)11-21-18(16)20/h1-6,8-9,11,23H,(H2,19,22)(H2,20,21)
InChIKeyNSKRKDWENAGRNB-UHFFFAOYSA-N
MW302.34 g/mol
LogP2.31
Rot. Bonds1

About 4-[2-(3-aminoisoquinolin-4-yl)ethynyl]-N'-hydroxybenzenecarboximidamide

4-[2-(3-aminoisoquinolin-4-yl)ethynyl]-N'-hydroxybenzenecarboximidamide (PubChem CID 118687647) has the molecular formula C18H14N4O and a molecular weight of 302.34 g/mol. Its IUPAC name is 4-[2-(3-aminoisoquinolin-4-yl)ethynyl]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name4-[2-(3-aminoisoquinolin-4-yl)ethynyl]-N'-hydroxybenzenecarboximidamide
PubChem CID118687647
Molecular FormulaC18H14N4O
Molecular Weight302.34 g/mol
Exact Mass302.12
IUPAC Name4-[2-(3-aminoisoquinolin-4-yl)ethynyl]-N'-hydroxybenzenecarboximidamide
SMILESN/C(=N/O)c1ccc(C#Cc2c(N)ncc3ccccc23)cc1
InChIInChI=1S/C18H14N4O/c19-17(22-23)13-8-5-12(6-9-13)7-10-16-15-4-2-1-3-14(15)11-21-18(16)20/h1-6,8-9,11,23H,(H2,19,22)(H2,20,21)
InChIKeyNSKRKDWENAGRNB-UHFFFAOYSA-N
XLogP2.31
TPSA97.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.34
LogP ≤ 52.31
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'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-aminoisoquinolin-4-yl)ethynyl]-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 4-[2-(3-aminoisoquinolin-4-yl)ethynyl]-N'-hydroxybenzenecarboximidamide (CID 118687647) is 4-[2-(3-aminoisoquinolin-4-yl)ethynyl]-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 4-[2-(3-aminoisoquinolin-4-yl)ethynyl]-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 4-[2-(3-aminoisoquinolin-4-yl)ethynyl]-N'-hydroxybenzenecarboximidamide is N/C(=N/O)c1ccc(C#Cc2c(N)ncc3ccccc23)cc1.
What is the InChIKey of 4-[2-(3-aminoisoquinolin-4-yl)ethynyl]-N'-hydroxybenzenecarboximidamide?
The InChIKey is NSKRKDWENAGRNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O/c19-17(22-23)13-8-5-12(6-9-13)7-10-16-15-4-2-1-3-14(15)11-21-18(16)20/h1-6,8-9,11,23H,(H2,19,22)(H2,20,21).
What are the key properties of 4-[2-(3-aminoisoquinolin-4-yl)ethynyl]-N'-hydroxybenzenecarboximidamide?
4-[2-(3-aminoisoquinolin-4-yl)ethynyl]-N'-hydroxybenzenecarboximidamide has a molecular weight of 302.34 g/mol, XLogP of 2.31, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-aminoisoquinolin-4-yl)ethynyl]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 118687647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).