3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-1-methylpyrazole-5-carboxamide;5-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-4-methyl-1,2,4-triazole-3-carboxamide;5-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-1,3,4-oxadiazole-2-carboxamide;5-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-1H-1,2,4-triazole-3-carboxamide

C87H100Cl4N26O9 — CID 159436889

IUPAC3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-1-methylpyrazole-5-carboxamide;5-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-4-methyl-1,2,4-triazole-3-carboxamide;5-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-1,3,4-oxadiazole-2-carboxamide;5-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-1H-1,2,4-triazole-3-carboxamide
SMILESCCN(CC)CC(O)CNC(=O)c1cc(C#Cc2c(N)ncc3ccc(Cl)cc23)nn1C.CCN(CC)CC(O)CNC(=O)c1n[nH]c(C#Cc2c(N)ncc3ccc(Cl)cc23)n1.CCN(CC)CC(O)CNC(=O)c1nnc(C#Cc2c(N)ncc3ccc(Cl)cc23)n1C.CCN(CC)CC(O)CNC(=O)c1nnc(C#Cc2c(N)ncc3ccc(Cl)cc23)o1
InChIInChI=1S/C23H27ClN6O2.C22H26ClN7O2.C21H24ClN7O2.C21H23ClN6O3/c1-4-30(5-2)14-18(31)13-27-23(32)21-11-17(28-29(21)3)8-9-19-20-10-16(24)7-6-15(20)12-26-22(19)25;1-4-30(5-2)13-16(31)12-26-22(32)21-28-27-19(29(21)3)9-8-17-18-10-15(23)7-6-14(18)11-25-20(17)24;1-3-29(4-2)12-15(30)11-25-21(31)20-26-18(27-28-20)8-7-16-17-9-14(22)6-5-13(17)10-24-19(16)23;1-3-28(4-2)12-15(29)11-25-20(30)21-27-26-18(31-21)8-7-16-17-9-14(22)6-5-13(17)10-24-19(16)23/h6-7,10-12,18,31H,4-5,13-14H2,1-3H3,(H2,25,26)(H,27,32);6-7,10-11,16,31H,4-5,12-13H2,1-3H3,(H2,24,25)(H,26,32);5-6,9-10,15,30H,3-4,11-12H2,1-2H3,(H2,23,24)(H,25,31)(H,26,27,28);5-6,9-10,15,29H,3-4,11-12H2,1-2H3,(H2,23,24)(H,25,30)
InChIKeyLRRODPINIYEEAA-UHFFFAOYSA-N
MW1795.74 g/mol
LogP6.57
Rot. Bonds28

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

3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-1-methylpyrazole-5-carboxamide;5-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-4-methyl-1,2,4-triazole-3-carboxamide;5-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-1,3,4-oxadiazole-2-carboxamide;5-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-1H-1,2,4-triazole-3-carboxamide (PubChem CID 159436889) has the molecular formula C87H100Cl4N26O9 and a molecular weight of 1795.74 g/mol. Its IUPAC name is 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-1-methylpyrazole-5-carboxamide;5-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-4-methyl-1,2,4-triazole-3-carboxamide;5-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-1,3,4-oxadiazole-2-carboxamide;5-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-1-methylpyrazole-5-carboxamide;5-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-4-methyl-1,2,4-triazole-3-carboxamide;5-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-1,3,4-oxadiazole-2-carboxamide;5-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-1H-1,2,4-triazole-3-carboxamide
PubChem CID159436889
Molecular FormulaC87H100Cl4N26O9
Molecular Weight1795.74 g/mol
Exact Mass1792.69
IUPAC Name3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-1-methylpyrazole-5-carboxamide;5-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-4-methyl-1,2,4-triazole-3-carboxamide;5-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-1,3,4-oxadiazole-2-carboxamide;5-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-1H-1,2,4-triazole-3-carboxamide
SMILESCCN(CC)CC(O)CNC(=O)c1cc(C#Cc2c(N)ncc3ccc(Cl)cc23)nn1C.CCN(CC)CC(O)CNC(=O)c1n[nH]c(C#Cc2c(N)ncc3ccc(Cl)cc23)n1.CCN(CC)CC(O)CNC(=O)c1nnc(C#Cc2c(N)ncc3ccc(Cl)cc23)n1C.CCN(CC)CC(O)CNC(=O)c1nnc(C#Cc2c(N)ncc3ccc(Cl)cc23)o1
InChIInChI=1S/C23H27ClN6O2.C22H26ClN7O2.C21H24ClN7O2.C21H23ClN6O3/c1-4-30(5-2)14-18(31)13-27-23(32)21-11-17(28-29(21)3)8-9-19-20-10-16(24)7-6-15(20)12-26-22(19)25;1-4-30(5-2)13-16(31)12-26-22(32)21-28-27-19(29(21)3)9-8-17-18-10-15(23)7-6-14(18)11-25-20(17)24;1-3-29(4-2)12-15(30)11-25-21(31)20-26-18(27-28-20)8-7-16-17-9-14(22)6-5-13(17)10-24-19(16)23;1-3-28(4-2)12-15(29)11-25-20(30)21-27-26-18(31-21)8-7-16-17-9-14(22)6-5-13(17)10-24-19(16)23/h6-7,10-12,18,31H,4-5,13-14H2,1-3H3,(H2,25,26)(H,27,32);6-7,10-11,16,31H,4-5,12-13H2,1-3H3,(H2,24,25)(H,26,32);5-6,9-10,15,30H,3-4,11-12H2,1-2H3,(H2,23,24)(H,25,31)(H,26,27,28);5-6,9-10,15,29H,3-4,11-12H2,1-2H3,(H2,23,24)(H,25,30)
InChIKeyLRRODPINIYEEAA-UHFFFAOYSA-N
XLogP6.57
TPSA494.94 Ų
H-Bond Donors13
H-Bond Acceptors30
Rotatable Bonds28
Heavy Atoms126
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001795.74
LogP ≤ 56.57
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

Analyze 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-1-methylpyrazole-5-carboxamide;5-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-4-methyl-1,2,4-triazole-3-carboxamide;5-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-1,3,4-oxadiazole-2-carboxamide;5-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-1H-1,2,4-triazole-3-carboxamide with MolForge

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Related Compounds

4-[4-(3-amino-6-chloroisoquinolin-4-yl)imidazol-1-yl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide;4-[3-(3-amino-6-chloroisoquinolin-4-yl)pyrazol-1-yl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide;4-[4-(3-amino-6-chloroisoquinolin-4-yl)pyrazol-1-yl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide;4-[4-(3-amino-6-chloroisoquinolin-4-yl)triazol-1-yl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide
CID 158713976
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

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-1-methylpyrazole-5-carboxamide;5-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-4-methyl-1,2,4-triazole-3-carboxamide;5-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-1,3,4-oxadiazole-2-carboxamide;5-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-1H-1,2,4-triazole-3-carboxamide?
The IUPAC name of 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-1-methylpyrazole-5-carboxamide;5-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-4-methyl-1,2,4-triazole-3-carboxamide;5-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-1,3,4-oxadiazole-2-carboxamide;5-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-1H-1,2,4-triazole-3-carboxamide (CID 159436889) is 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-1-methylpyrazole-5-carboxamide;5-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-4-methyl-1,2,4-triazole-3-carboxamide;5-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-1,3,4-oxadiazole-2-carboxamide;5-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-1H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-1-methylpyrazole-5-carboxamide;5-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-4-methyl-1,2,4-triazole-3-carboxamide;5-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-1,3,4-oxadiazole-2-carboxamide;5-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-1H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-1-methylpyrazole-5-carboxamide;5-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-4-methyl-1,2,4-triazole-3-carboxamide;5-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-1,3,4-oxadiazole-2-carboxamide;5-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-1H-1,2,4-triazole-3-carboxamide is CCN(CC)CC(O)CNC(=O)c1cc(C#Cc2c(N)ncc3ccc(Cl)cc23)nn1C.CCN(CC)CC(O)CNC(=O)c1n[nH]c(C#Cc2c(N)ncc3ccc(Cl)cc23)n1.CCN(CC)CC(O)CNC(=O)c1nnc(C#Cc2c(N)ncc3ccc(Cl)cc23)n1C.CCN(CC)CC(O)CNC(=O)c1nnc(C#Cc2c(N)ncc3ccc(Cl)cc23)o1.
What is the InChIKey of 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-1-methylpyrazole-5-carboxamide;5-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-4-methyl-1,2,4-triazole-3-carboxamide;5-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-1,3,4-oxadiazole-2-carboxamide;5-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is LRRODPINIYEEAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN6O2.C22H26ClN7O2.C21H24ClN7O2.C21H23ClN6O3/c1-4-30(5-2)14-18(31)13-27-23(32)21-11-17(28-29(21)3)8-9-19-20-10-16(24)7-6-15(20)12-26-22(19)25;1-4-30(5-2)13-16(31)12-26-22(32)21-28-27-19(29(21)3)9-8-17-18-10-15(23)7-6-14(18)11-25-20(17)24;1-3-29(4-2)12-15(30)11-25-21(31)20-26-18(27-28-20)8-7-16-17-9-14(22)6-5-13(17)10-24-19(16)23;1-3-28(4-2)12-15(29)11-25-20(30)21-27-26-18(31-21)8-7-16-17-9-14(22)6-5-13(17)10-24-19(16)23/h6-7,10-12,18,31H,4-5,13-14H2,1-3H3,(H2,25,26)(H,27,32);6-7,10-11,16,31H,4-5,12-13H2,1-3H3,(H2,24,25)(H,26,32);5-6,9-10,15,30H,3-4,11-12H2,1-2H3,(H2,23,24)(H,25,31)(H,26,27,28);5-6,9-10,15,29H,3-4,11-12H2,1-2H3,(H2,23,24)(H,25,30).
What are the key properties of 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-1-methylpyrazole-5-carboxamide;5-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-4-methyl-1,2,4-triazole-3-carboxamide;5-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-1,3,4-oxadiazole-2-carboxamide;5-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-1H-1,2,4-triazole-3-carboxamide?
3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-1-methylpyrazole-5-carboxamide;5-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-4-methyl-1,2,4-triazole-3-carboxamide;5-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-1,3,4-oxadiazole-2-carboxamide;5-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 1795.74 g/mol, XLogP of 6.57, 28 rotatable bonds, 13 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-1-methylpyrazole-5-carboxamide;5-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-4-methyl-1,2,4-triazole-3-carboxamide;5-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-1,3,4-oxadiazole-2-carboxamide;5-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 159436889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).