3-[[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzoyl]amino]propylazanium

C21H20ClN4O+ — CID 149205858

IUPAC3-[[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzoyl]amino]propylazanium
SMILESNc1ncc2ccc(Cl)cc2c1C#Cc1ccc(C(=O)NCCC[NH3+])cc1
InChIInChI=1S/C21H19ClN4O/c22-17-8-7-16-13-26-20(24)18(19(16)12-17)9-4-14-2-5-15(6-3-14)21(27)25-11-1-10-23/h2-3,5-8,12-13H,1,10-11,23H2,(H2,24,26)(H,25,27)/p+1
InChIKeyXFPBERUJNVLYIR-UHFFFAOYSA-O
MW379.87 g/mol
LogP2.23
Rot. Bonds4

About 3-[[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzoyl]amino]propylazanium

3-[[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzoyl]amino]propylazanium (PubChem CID 149205858) has the molecular formula C21H20ClN4O+ and a molecular weight of 379.87 g/mol. Its IUPAC name is 3-[[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzoyl]amino]propylazanium.

Molecular Properties

Compound Name3-[[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzoyl]amino]propylazanium
PubChem CID149205858
Molecular FormulaC21H20ClN4O+
Molecular Weight379.87 g/mol
Exact Mass379.13
IUPAC Name3-[[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzoyl]amino]propylazanium
SMILESNc1ncc2ccc(Cl)cc2c1C#Cc1ccc(C(=O)NCCC[NH3+])cc1
InChIInChI=1S/C21H19ClN4O/c22-17-8-7-16-13-26-20(24)18(19(16)12-17)9-4-14-2-5-15(6-3-14)21(27)25-11-1-10-23/h2-3,5-8,12-13H,1,10-11,23H2,(H2,24,26)(H,25,27)/p+1
InChIKeyXFPBERUJNVLYIR-UHFFFAOYSA-O
XLogP2.23
TPSA95.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.87
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[3-[[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzoyl]amino]propyl]piperazine-1-carboxylate
CID 134276863
4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(dimethylcarbamoylamino)-2-hydroxypropyl]benzamide
CID 142291188
N-[3-[[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzoyl]amino]-2-hydroxypropyl]sulfamoyl fluoride
CID 138724695
[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-(3-aminopropylamino)methanol
CID 134276920
4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N'-hydroxybenzenecarboximidamide;methanethiol
CID 161267017
4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[4-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]cyclohexyl]benzamide
CID 167104026
4-[2-(3-amino-6-hex-1-ynylisoquinolin-4-yl)ethynyl]-N-(3-piperidin-1-ylpropyl)benzamide
CID 138724568
3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(dimethylamino)-2-hydroxypropyl]benzamide
CID 134264266
1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-indazol-1-ylpentan-1-one
CID 158732374
4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[5-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-2-methylphenyl]benzamide
CID 134276790
[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 134264280
tert-butyl N-[N'-[4-[[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzoyl]amino]cyclohexyl]carbamimidoyl]carbamate
CID 134276891

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzoyl]amino]propylazanium?
The IUPAC name of 3-[[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzoyl]amino]propylazanium (CID 149205858) is 3-[[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzoyl]amino]propylazanium.
What is the SMILES notation for 3-[[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzoyl]amino]propylazanium?
The canonical SMILES for 3-[[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzoyl]amino]propylazanium is Nc1ncc2ccc(Cl)cc2c1C#Cc1ccc(C(=O)NCCC[NH3+])cc1.
What is the InChIKey of 3-[[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzoyl]amino]propylazanium?
The InChIKey is XFPBERUJNVLYIR-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H19ClN4O/c22-17-8-7-16-13-26-20(24)18(19(16)12-17)9-4-14-2-5-15(6-3-14)21(27)25-11-1-10-23/h2-3,5-8,12-13H,1,10-11,23H2,(H2,24,26)(H,25,27)/p+1.
What are the key properties of 3-[[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzoyl]amino]propylazanium?
3-[[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzoyl]amino]propylazanium has a molecular weight of 379.87 g/mol, XLogP of 2.23, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzoyl]amino]propylazanium is sourced from PubChem (CID 149205858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).