3-[2-(1-amino-6-pyridin-4-ylisoquinolin-4-yl)ethynyl]-N'-hydroxybenzenecarboximidamide

C23H17N5O — CID 134276671

IUPAC3-[2-(1-amino-6-pyridin-4-ylisoquinolin-4-yl)ethynyl]-N'-hydroxybenzenecarboximidamide
SMILESN/C(=N\O)c1cccc(C#Cc2cnc(N)c3ccc(-c4ccncc4)cc23)c1
InChIInChI=1S/C23H17N5O/c24-22(28-29)18-3-1-2-15(12-18)4-5-19-14-27-23(25)20-7-6-17(13-21(19)20)16-8-10-26-11-9-16/h1-3,6-14,29H,(H2,24,28)(H2,25,27)
InChIKeyXROVAXBLCCGNPT-UHFFFAOYSA-N
MW379.42 g/mol
LogP3.37
Rot. Bonds2

About 3-[2-(1-amino-6-pyridin-4-ylisoquinolin-4-yl)ethynyl]-N'-hydroxybenzenecarboximidamide

3-[2-(1-amino-6-pyridin-4-ylisoquinolin-4-yl)ethynyl]-N'-hydroxybenzenecarboximidamide (PubChem CID 134276671) has the molecular formula C23H17N5O and a molecular weight of 379.42 g/mol. Its IUPAC name is 3-[2-(1-amino-6-pyridin-4-ylisoquinolin-4-yl)ethynyl]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name3-[2-(1-amino-6-pyridin-4-ylisoquinolin-4-yl)ethynyl]-N'-hydroxybenzenecarboximidamide
PubChem CID134276671
Molecular FormulaC23H17N5O
Molecular Weight379.42 g/mol
Exact Mass379.14
IUPAC Name3-[2-(1-amino-6-pyridin-4-ylisoquinolin-4-yl)ethynyl]-N'-hydroxybenzenecarboximidamide
SMILESN/C(=N\O)c1cccc(C#Cc2cnc(N)c3ccc(-c4ccncc4)cc23)c1
InChIInChI=1S/C23H17N5O/c24-22(28-29)18-3-1-2-15(12-18)4-5-19-14-27-23(25)20-7-6-17(13-21(19)20)16-8-10-26-11-9-16/h1-3,6-14,29H,(H2,24,28)(H2,25,27)
InChIKeyXROVAXBLCCGNPT-UHFFFAOYSA-N
XLogP3.37
TPSA110.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 53.37
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-amino-6-pyridin-4-ylisoquinolin-4-yl)ethynyl]-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 3-[2-(1-amino-6-pyridin-4-ylisoquinolin-4-yl)ethynyl]-N'-hydroxybenzenecarboximidamide (CID 134276671) is 3-[2-(1-amino-6-pyridin-4-ylisoquinolin-4-yl)ethynyl]-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 3-[2-(1-amino-6-pyridin-4-ylisoquinolin-4-yl)ethynyl]-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 3-[2-(1-amino-6-pyridin-4-ylisoquinolin-4-yl)ethynyl]-N'-hydroxybenzenecarboximidamide is N/C(=N\O)c1cccc(C#Cc2cnc(N)c3ccc(-c4ccncc4)cc23)c1.
What is the InChIKey of 3-[2-(1-amino-6-pyridin-4-ylisoquinolin-4-yl)ethynyl]-N'-hydroxybenzenecarboximidamide?
The InChIKey is XROVAXBLCCGNPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N5O/c24-22(28-29)18-3-1-2-15(12-18)4-5-19-14-27-23(25)20-7-6-17(13-21(19)20)16-8-10-26-11-9-16/h1-3,6-14,29H,(H2,24,28)(H2,25,27).
What are the key properties of 3-[2-(1-amino-6-pyridin-4-ylisoquinolin-4-yl)ethynyl]-N'-hydroxybenzenecarboximidamide?
3-[2-(1-amino-6-pyridin-4-ylisoquinolin-4-yl)ethynyl]-N'-hydroxybenzenecarboximidamide has a molecular weight of 379.42 g/mol, XLogP of 3.37, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-amino-6-pyridin-4-ylisoquinolin-4-yl)ethynyl]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 134276671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).