1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-6-methylsulfonylhexan-1-one;7-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-7-oxoheptanimidamide;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-6-pyridin-2-ylhexan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-6-pyrimidin-2-ylhexan-1-one

C103H93Cl4N13O10S — CID 158502011

IUPAC1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-6-methylsulfonylhexan-1-one;7-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-7-oxoheptanimidamide;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-6-pyridin-2-ylhexan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-6-pyrimidin-2-ylhexan-1-one
SMILESCS(=O)(=O)CCC(O)CCC(=O)c1ccc(C#Cc2c(N)ncc3ccc(Cl)cc23)cc1.Nc1ncc2ccc(Cl)cc2c1C#Cc1ccc(C(=O)CCC(O)CCc2ccccn2)cc1.Nc1ncc2ccc(Cl)cc2c1C#Cc1ccc(C(=O)CCC(O)CCc2ncccn2)cc1.[H]/N=C(\N)CCC(O)CCC(=O)c1ccc(C#Cc2c(N)ncc3ccc(Cl)cc23)cc1
InChIInChI=1S/C28H24ClN3O2.C27H23ClN4O2.C24H23ClN4O2.C24H23ClN2O4S/c29-22-10-9-21-18-32-28(30)25(26(21)17-22)14-6-19-4-7-20(8-5-19)27(34)15-13-24(33)12-11-23-3-1-2-16-31-23;28-21-8-7-20-17-32-27(29)23(24(20)16-21)11-4-18-2-5-19(6-3-18)25(34)12-9-22(33)10-13-26-30-14-1-15-31-26;25-18-7-6-17-14-29-24(28)20(21(17)13-18)10-3-15-1-4-16(5-2-15)22(31)11-8-19(30)9-12-23(26)27;1-32(30,31)13-12-20(28)9-11-23(29)17-5-2-16(3-6-17)4-10-21-22-14-19(25)8-7-18(22)15-27-24(21)26/h1-5,7-10,16-18,24,33H,11-13,15H2,(H2,30,32);1-3,5-8,14-17,22,33H,9-10,12-13H2,(H2,29,32);1-2,4-7,13-14,19,30H,8-9,11-12H2,(H3,26,27)(H2,28,29);2-3,5-8,14-15,20,28H,9,11-13H2,1H3,(H2,26,27)
InChIKeyHJZUWWYOGVSHJE-UHFFFAOYSA-N
MW1846.84 g/mol
LogP17.38
Rot. Bonds28

About 1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-6-methylsulfonylhexan-1-one;7-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-7-oxoheptanimidamide;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-6-pyridin-2-ylhexan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-6-pyrimidin-2-ylhexan-1-one

1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-6-methylsulfonylhexan-1-one;7-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-7-oxoheptanimidamide;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-6-pyridin-2-ylhexan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-6-pyrimidin-2-ylhexan-1-one (PubChem CID 158502011) has the molecular formula C103H93Cl4N13O10S and a molecular weight of 1846.84 g/mol. Its IUPAC name is 1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-6-methylsulfonylhexan-1-one;7-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-7-oxoheptanimidamide;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-6-pyridin-2-ylhexan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-6-pyrimidin-2-ylhexan-1-one.

Molecular Properties

Compound Name1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-6-methylsulfonylhexan-1-one;7-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-7-oxoheptanimidamide;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-6-pyridin-2-ylhexan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-6-pyrimidin-2-ylhexan-1-one
PubChem CID158502011
Molecular FormulaC103H93Cl4N13O10S
Molecular Weight1846.84 g/mol
Exact Mass1843.56
IUPAC Name1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-6-methylsulfonylhexan-1-one;7-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-7-oxoheptanimidamide;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-6-pyridin-2-ylhexan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-6-pyrimidin-2-ylhexan-1-one
SMILESCS(=O)(=O)CCC(O)CCC(=O)c1ccc(C#Cc2c(N)ncc3ccc(Cl)cc23)cc1.Nc1ncc2ccc(Cl)cc2c1C#Cc1ccc(C(=O)CCC(O)CCc2ccccn2)cc1.Nc1ncc2ccc(Cl)cc2c1C#Cc1ccc(C(=O)CCC(O)CCc2ncccn2)cc1.[H]/N=C(\N)CCC(O)CCC(=O)c1ccc(C#Cc2c(N)ncc3ccc(Cl)cc23)cc1
InChIInChI=1S/C28H24ClN3O2.C27H23ClN4O2.C24H23ClN4O2.C24H23ClN2O4S/c29-22-10-9-21-18-32-28(30)25(26(21)17-22)14-6-19-4-7-20(8-5-19)27(34)15-13-24(33)12-11-23-3-1-2-16-31-23;28-21-8-7-20-17-32-27(29)23(24(20)16-21)11-4-18-2-5-19(6-3-18)25(34)12-9-22(33)10-13-26-30-14-1-15-31-26;25-18-7-6-17-14-29-24(28)20(21(17)13-18)10-3-15-1-4-16(5-2-15)22(31)11-8-19(30)9-12-23(26)27;1-32(30,31)13-12-20(28)9-11-23(29)17-5-2-16(3-6-17)4-10-21-22-14-19(25)8-7-18(22)15-27-24(21)26/h1-5,7-10,16-18,24,33H,11-13,15H2,(H2,30,32);1-3,5-8,14-17,22,33H,9-10,12-13H2,(H2,29,32);1-2,4-7,13-14,19,30H,8-9,11-12H2,(H3,26,27)(H2,28,29);2-3,5-8,14-15,20,28H,9,11-13H2,1H3,(H2,26,27)
InChIKeyHJZUWWYOGVSHJE-UHFFFAOYSA-N
XLogP17.38
TPSA427.52 Ų
H-Bond Donors10
H-Bond Acceptors22
Rotatable Bonds28
Heavy Atoms131
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001846.84
LogP ≤ 517.38
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-6-methylsulfonylhexan-1-one;7-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-7-oxoheptanimidamide;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-6-pyridin-2-ylhexan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-6-pyrimidin-2-ylhexan-1-one with MolForge

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Related Compounds

1-[5-[2-(3-Amino-6-chloroisoquinolin-4-yl)ethynyl]-2-pyridinyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[6-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-3-pyridinyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[2-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]pyrimidin-5-yl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[5-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]pyrimidin-2-yl]-5-(diethylamino)-4-hydroxypentan-1-one
CID 157604414
6-(3-chloro-2-methylphenyl)-4-N-(2-phenylethyl)pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-(2-pyridin-2-ylethyl)pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine;2,3-dihydroxypropyl 4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]benzoate;2-hydroxyethyl 4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]benzoate;2-methylsulfonylethyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate
CID 159073616
8-amino-1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-9-methyldecane-1,7-dione;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-6-(3,4-dihydro-2H-pyrrol-5-yl)-4-hydroxyhexan-1-one;6-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-3-hydroxy-6-oxohexane-1-sulfonyl fluoride;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-6-pyridin-2-ylhexan-1-one
CID 160606827
1-[4-[2-(3-Amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-7-cyclopropyl-4-hydroxyheptane-1,7-dione;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-6-methylsulfonylhexan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxyoctane-1,7-dione;7-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-7-oxoheptanimidamide;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-6-pyridin-2-ylhexan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-6-pyrimidin-2-ylhexan-1-one;tert-butyl 7-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-7-oxoheptanoate;methyl 7-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-7-oxoheptanoate
CID 161333187

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-6-methylsulfonylhexan-1-one;7-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-7-oxoheptanimidamide;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-6-pyridin-2-ylhexan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-6-pyrimidin-2-ylhexan-1-one?
The IUPAC name of 1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-6-methylsulfonylhexan-1-one;7-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-7-oxoheptanimidamide;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-6-pyridin-2-ylhexan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-6-pyrimidin-2-ylhexan-1-one (CID 158502011) is 1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-6-methylsulfonylhexan-1-one;7-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-7-oxoheptanimidamide;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-6-pyridin-2-ylhexan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-6-pyrimidin-2-ylhexan-1-one.
What is the SMILES notation for 1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-6-methylsulfonylhexan-1-one;7-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-7-oxoheptanimidamide;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-6-pyridin-2-ylhexan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-6-pyrimidin-2-ylhexan-1-one?
The canonical SMILES for 1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-6-methylsulfonylhexan-1-one;7-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-7-oxoheptanimidamide;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-6-pyridin-2-ylhexan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-6-pyrimidin-2-ylhexan-1-one is CS(=O)(=O)CCC(O)CCC(=O)c1ccc(C#Cc2c(N)ncc3ccc(Cl)cc23)cc1.Nc1ncc2ccc(Cl)cc2c1C#Cc1ccc(C(=O)CCC(O)CCc2ccccn2)cc1.Nc1ncc2ccc(Cl)cc2c1C#Cc1ccc(C(=O)CCC(O)CCc2ncccn2)cc1.[H]/N=C(\N)CCC(O)CCC(=O)c1ccc(C#Cc2c(N)ncc3ccc(Cl)cc23)cc1.
What is the InChIKey of 1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-6-methylsulfonylhexan-1-one;7-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-7-oxoheptanimidamide;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-6-pyridin-2-ylhexan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-6-pyrimidin-2-ylhexan-1-one?
The InChIKey is HJZUWWYOGVSHJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClN3O2.C27H23ClN4O2.C24H23ClN4O2.C24H23ClN2O4S/c29-22-10-9-21-18-32-28(30)25(26(21)17-22)14-6-19-4-7-20(8-5-19)27(34)15-13-24(33)12-11-23-3-1-2-16-31-23;28-21-8-7-20-17-32-27(29)23(24(20)16-21)11-4-18-2-5-19(6-3-18)25(34)12-9-22(33)10-13-26-30-14-1-15-31-26;25-18-7-6-17-14-29-24(28)20(21(17)13-18)10-3-15-1-4-16(5-2-15)22(31)11-8-19(30)9-12-23(26)27;1-32(30,31)13-12-20(28)9-11-23(29)17-5-2-16(3-6-17)4-10-21-22-14-19(25)8-7-18(22)15-27-24(21)26/h1-5,7-10,16-18,24,33H,11-13,15H2,(H2,30,32);1-3,5-8,14-17,22,33H,9-10,12-13H2,(H2,29,32);1-2,4-7,13-14,19,30H,8-9,11-12H2,(H3,26,27)(H2,28,29);2-3,5-8,14-15,20,28H,9,11-13H2,1H3,(H2,26,27).
What are the key properties of 1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-6-methylsulfonylhexan-1-one;7-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-7-oxoheptanimidamide;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-6-pyridin-2-ylhexan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-6-pyrimidin-2-ylhexan-1-one?
1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-6-methylsulfonylhexan-1-one;7-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-7-oxoheptanimidamide;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-6-pyridin-2-ylhexan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-6-pyrimidin-2-ylhexan-1-one has a molecular weight of 1846.84 g/mol, XLogP of 17.38, 28 rotatable bonds, 10 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-6-methylsulfonylhexan-1-one;7-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-7-oxoheptanimidamide;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-6-pyridin-2-ylhexan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-6-pyrimidin-2-ylhexan-1-one is sourced from PubChem (CID 158502011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).