3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N'-hydroxybenzenecarboximidamide

C17H13N5O — CID 149032687

IUPAC3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N'-hydroxybenzenecarboximidamide
SMILESNC(=NO)c1cccc(C#Cc2cnc(N)c3ncccc23)c1
InChIInChI=1S/C17H13N5O/c18-16(22-23)12-4-1-3-11(9-12)6-7-13-10-21-17(19)15-14(13)5-2-8-20-15/h1-5,8-10,23H,(H2,18,22)(H2,19,21)
InChIKeyQFYBXXSARLVALX-UHFFFAOYSA-N
MW303.33 g/mol
LogP1.71
Rot. Bonds1

About 3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N'-hydroxybenzenecarboximidamide

3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N'-hydroxybenzenecarboximidamide (PubChem CID 149032687) has the molecular formula C17H13N5O and a molecular weight of 303.33 g/mol. Its IUPAC name is 3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N'-hydroxybenzenecarboximidamide
PubChem CID149032687
Molecular FormulaC17H13N5O
Molecular Weight303.33 g/mol
Exact Mass303.11
IUPAC Name3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N'-hydroxybenzenecarboximidamide
SMILESNC(=NO)c1cccc(C#Cc2cnc(N)c3ncccc23)c1
InChIInChI=1S/C17H13N5O/c18-16(22-23)12-4-1-3-11(9-12)6-7-13-10-21-17(19)15-14(13)5-2-8-20-15/h1-5,8-10,23H,(H2,18,22)(H2,19,21)
InChIKeyQFYBXXSARLVALX-UHFFFAOYSA-N
XLogP1.71
TPSA110.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.33
LogP ≤ 51.71
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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Related Compounds

3-[2-(1-amino-6-pyridin-4-ylisoquinolin-4-yl)ethynyl]-N'-hydroxybenzenecarboximidamide
CID 134276671
3-[2-[1-amino-6-(5-methylpyrazin-2-yl)isoquinolin-4-yl]ethynyl]-N'-hydroxybenzenecarboximidamide
CID 134276672
N'-hydroxy-3-prop-1-ynylbenzenecarboximidamide
CID 174011706
3-[2-[2-amino-6-(2-methoxyethoxy)quinolin-4-yl]ethynyl]-N'-hydroxybenzenecarboximidamide
CID 134276827
4-[2-(3-aminoisoquinolin-4-yl)ethynyl]-N'-hydroxybenzenecarboximidamide
CID 118687647
N'-hydroxyquinoline-6-carboximidamide
CID 59214181
4-[2-(2-aminoquinolin-4-yl)ethynyl]-N'-hydroxybenzenecarboximidamide
CID 138724514
1-[3-(2-isoquinolin-4-ylethynyl)phenyl]ethanone
CID 20597192
N'-hydroxy-4-(2-pyridin-2-ylethynyl)benzenecarboximidamide
CID 123501344
N'-hydroxybenzenecarboximidamide
CID 142861747
N-[5-(2-phenylethynyl)quinolin-8-yl]acetamide
CID 141483129
N'-hydroxy-2-[4-[6-(N'-hydroxycarbamimidoyl)-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboximidamide
CID 147189272

Frequently Asked Questions

What is the IUPAC name of 3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N'-hydroxybenzenecarboximidamide (CID 149032687) is 3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N'-hydroxybenzenecarboximidamide is NC(=NO)c1cccc(C#Cc2cnc(N)c3ncccc23)c1.
What is the InChIKey of 3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N'-hydroxybenzenecarboximidamide?
The InChIKey is QFYBXXSARLVALX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5O/c18-16(22-23)12-4-1-3-11(9-12)6-7-13-10-21-17(19)15-14(13)5-2-8-20-15/h1-5,8-10,23H,(H2,18,22)(H2,19,21).
What are the key properties of 3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N'-hydroxybenzenecarboximidamide?
3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N'-hydroxybenzenecarboximidamide has a molecular weight of 303.33 g/mol, XLogP of 1.71, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 149032687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).