5-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-1H-imidazole-2-carboxamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-1,2,4-oxadiazole-5-carboxamide;5-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-1H-pyrazole-3-carboxamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-1,2,4-thiadiazole-5-carboxamide

C86H96Cl4N24O9S — CID 159462253

About 5-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-1H-imidazole-2-carboxamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-1,2,4-oxadiazole-5-carboxamide;5-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-1H-pyrazole-3-carboxamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-1,2,4-thiadiazole-5-carboxamide

5-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-1H-imidazole-2-carboxamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-1,2,4-oxadiazole-5-carboxamide;5-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-1H-pyrazole-3-carboxamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-1,2,4-thiadiazole-5-carboxamide (PubChem CID 159462253) has the molecular formula C86H96Cl4N24O9S and a molecular weight of 1783.75 g/mol. Its IUPAC name is 5-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-1H-imidazole-2-carboxamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-1,2,4-oxadiazole-5-carboxamide;5-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-1H-pyrazole-3-carboxamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-1,2,4-thiadiazole-5-carboxamide.

Molecular Properties

• Compound Name: 5-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-1H-imidazole-2-carboxamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-1,2,4-oxadiazole-5-carboxamide;5-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-1H-pyrazole-3-carboxamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-1,2,4-thiadiazole-5-carboxamide
• PubChem CID: 159462253
• Molecular Formula: C86H96Cl4N24O9S
• Molecular Weight: 1783.75 g/mol
• Exact Mass: 1780.63
• IUPAC Name: 5-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-1H-imidazole-2-carboxamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-1,2,4-oxadiazole-5-carboxamide;5-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-1H-pyrazole-3-carboxamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-1,2,4-thiadiazole-5-carboxamide
• SMILES: CCN(CC)CC(O)CNC(=O)c1cc(C#Cc2c(N)ncc3ccc(Cl)cc23)[nH]n1.CCN(CC)CC(O)CNC(=O)c1nc(C#Cc2c(N)ncc3ccc(Cl)cc23)no1.CCN(CC)CC(O)CNC(=O)c1nc(C#Cc2c(N)ncc3ccc(Cl)cc23)ns1.CCN(CC)CC(O)CNC(=O)c1ncc(C#Cc2c(N)ncc3ccc(Cl)cc23)[nH]1
• InChI: InChI=1S/2C22H25ClN6O2.C21H23ClN6O3.C21H23ClN6O2S/c1-3-29(4-2)13-17(30)12-26-22(31)20-10-16(27-28-20)7-8-18-19-9-15(23)6-5-14(19)11-25-21(18)24;1-3-29(4-2)13-17(30)12-27-22(31)21-26-11-16(28-21)7-8-18-19-9-15(23)6-5-14(19)10-25-20(18)24;2*1-3-28(4-2)12-15(29)11-25-20(30)21-26-18(27-31-21)8-7-16-17-9-14(22)6-5-13(17)10-24-19(16)23/h5-6,9-11,17,30H,3-4,12-13H2,1-2H3,(H2,24,25)(H,26,31)(H,27,28);5-6,9-11,17,30H,3-4,12-13H2,1-2H3,(H2,24,25)(H,26,28)(H,27,31);2*5-6,9-10,15,29H,3-4,11-12H2,1-2H3,(H2,23,24)(H,25,30)
• InChIKey: LUSSFWIEJXZIEC-UHFFFAOYSA-N
• XLogP: 7.89
• TPSA: 487.98 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 28
• Rotatable Bonds: 28
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1783.75
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-1H-imidazole-2-carboxamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-1,2,4-oxadiazole-5-carboxamide;5-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-1H-pyrazole-3-carboxamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-1,2,4-thiadiazole-5-carboxamide?

The IUPAC name of 5-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-1H-imidazole-2-carboxamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-1,2,4-oxadiazole-5-carboxamide;5-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-1H-pyrazole-3-carboxamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-1,2,4-thiadiazole-5-carboxamide (CID 159462253) is 5-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-1H-imidazole-2-carboxamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-1,2,4-oxadiazole-5-carboxamide;5-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-1H-pyrazole-3-carboxamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-1,2,4-thiadiazole-5-carboxamide.

What is the SMILES notation for 5-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-1H-imidazole-2-carboxamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-1,2,4-oxadiazole-5-carboxamide;5-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-1H-pyrazole-3-carboxamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-1,2,4-thiadiazole-5-carboxamide?

The canonical SMILES for 5-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-1H-imidazole-2-carboxamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-1,2,4-oxadiazole-5-carboxamide;5-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-1H-pyrazole-3-carboxamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-1,2,4-thiadiazole-5-carboxamide is CCN(CC)CC(O)CNC(=O)c1cc(C#Cc2c(N)ncc3ccc(Cl)cc23)[nH]n1.CCN(CC)CC(O)CNC(=O)c1nc(C#Cc2c(N)ncc3ccc(Cl)cc23)no1.CCN(CC)CC(O)CNC(=O)c1nc(C#Cc2c(N)ncc3ccc(Cl)cc23)ns1.CCN(CC)CC(O)CNC(=O)c1ncc(C#Cc2c(N)ncc3ccc(Cl)cc23)[nH]1.

What is the InChIKey of 5-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-1H-imidazole-2-carboxamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-1,2,4-oxadiazole-5-carboxamide;5-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-1H-pyrazole-3-carboxamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-1,2,4-thiadiazole-5-carboxamide?

The InChIKey is LUSSFWIEJXZIEC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H25ClN6O2.C21H23ClN6O3.C21H23ClN6O2S/c1-3-29(4-2)13-17(30)12-26-22(31)20-10-16(27-28-20)7-8-18-19-9-15(23)6-5-14(19)11-25-21(18)24;1-3-29(4-2)13-17(30)12-27-22(31)21-26-11-16(28-21)7-8-18-19-9-15(23)6-5-14(19)10-25-20(18)24;2*1-3-28(4-2)12-15(29)11-25-20(30)21-26-18(27-31-21)8-7-16-17-9-14(22)6-5-13(17)10-24-19(16)23/h5-6,9-11,17,30H,3-4,12-13H2,1-2H3,(H2,24,25)(H,26,31)(H,27,28);5-6,9-11,17,30H,3-4,12-13H2,1-2H3,(H2,24,25)(H,26,28)(H,27,31);2*5-6,9-10,15,29H,3-4,11-12H2,1-2H3,(H2,23,24)(H,25,30).

What are the key properties of 5-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-1H-imidazole-2-carboxamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-1,2,4-oxadiazole-5-carboxamide;5-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-1H-pyrazole-3-carboxamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-1,2,4-thiadiazole-5-carboxamide?

5-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-1H-imidazole-2-carboxamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-1,2,4-oxadiazole-5-carboxamide;5-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-1H-pyrazole-3-carboxamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-1,2,4-thiadiazole-5-carboxamide has a molecular weight of 1783.75 g/mol, XLogP of 7.89, 28 rotatable bonds, 14 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-1H-imidazole-2-carboxamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-1,2,4-oxadiazole-5-carboxamide;5-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-1H-pyrazole-3-carboxamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-1,2,4-thiadiazole-5-carboxamide is sourced from PubChem (CID 159462253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).