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

C208H193Cl8N21O24S — CID 161333187

IUPAC1-[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
SMILESCC(=O)CCC(O)CCC(=O)c1ccc(C#Cc2c(N)ncc3ccc(Cl)cc23)cc1.CC(C)(C)OC(=O)CCC(O)CCC(=O)c1ccc(C#Cc2c(N)ncc3ccc(Cl)cc23)cc1.COC(=O)CCC(O)CCC(=O)c1ccc(C#Cc2c(N)ncc3ccc(Cl)cc23)cc1.CS(=O)(=O)CCC(O)CCC(=O)c1ccc(C#Cc2c(N)ncc3ccc(Cl)cc23)cc1.Nc1ncc2ccc(Cl)cc2c1C#Cc1ccc(C(=O)CCC(O)CCC(=O)C2CC2)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.C28H29ClN2O4.C27H23ClN4O2.C27H25ClN2O3.C25H23ClN2O4.C25H23ClN2O3.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;1-28(2,3)35-26(34)15-12-22(32)11-14-25(33)19-7-4-18(5-8-19)6-13-23-24-16-21(29)10-9-20(24)17-31-27(23)30;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;28-21-9-8-20-16-30-27(29)23(24(20)15-21)12-3-17-1-4-18(5-2-17)25(32)13-10-22(31)11-14-26(33)19-6-7-19;1-32-24(31)13-10-20(29)9-12-23(30)17-5-2-16(3-6-17)4-11-21-22-14-19(26)8-7-18(22)15-28-25(21)27;1-16(29)2-10-21(30)11-13-24(31)18-6-3-17(4-7-18)5-12-22-23-14-20(26)9-8-19(23)15-28-25(22)27;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);4-5,7-10,16-17,22,32H,11-12,14-15H2,1-3H3,(H2,30,31);1-3,5-8,14-17,22,33H,9-10,12-13H2,(H2,29,32);1-2,4-5,8-9,15-16,19,22,31H,6-7,10-11,13-14H2,(H2,29,30);2-3,5-8,14-15,20,29H,9-10,12-13H2,1H3,(H2,27,28);3-4,6-9,14-15,21,30H,2,10-11,13H2,1H3,(H2,27,28);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)
InChIKeyVLROARLYZQMVIL-UHFFFAOYSA-N
MW3686.65 g/mol
LogP36.36
Rot. Bonds57

About 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

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 (PubChem CID 161333187) has the molecular formula C208H193Cl8N21O24S and a molecular weight of 3686.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID161333187
Molecular FormulaC208H193Cl8N21O24S
Molecular Weight3686.65 g/mol
Exact Mass3680.18
IUPAC Name1-[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
SMILESCC(=O)CCC(O)CCC(=O)c1ccc(C#Cc2c(N)ncc3ccc(Cl)cc23)cc1.CC(C)(C)OC(=O)CCC(O)CCC(=O)c1ccc(C#Cc2c(N)ncc3ccc(Cl)cc23)cc1.COC(=O)CCC(O)CCC(=O)c1ccc(C#Cc2c(N)ncc3ccc(Cl)cc23)cc1.CS(=O)(=O)CCC(O)CCC(=O)c1ccc(C#Cc2c(N)ncc3ccc(Cl)cc23)cc1.Nc1ncc2ccc(Cl)cc2c1C#Cc1ccc(C(=O)CCC(O)CCC(=O)C2CC2)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.C28H29ClN2O4.C27H23ClN4O2.C27H25ClN2O3.C25H23ClN2O4.C25H23ClN2O3.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;1-28(2,3)35-26(34)15-12-22(32)11-14-25(33)19-7-4-18(5-8-19)6-13-23-24-16-21(29)10-9-20(24)17-31-27(23)30;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;28-21-9-8-20-16-30-27(29)23(24(20)15-21)12-3-17-1-4-18(5-2-17)25(32)13-10-22(31)11-14-26(33)19-6-7-19;1-32-24(31)13-10-20(29)9-12-23(30)17-5-2-16(3-6-17)4-11-21-22-14-19(26)8-7-18(22)15-28-25(21)27;1-16(29)2-10-21(30)11-13-24(31)18-6-3-17(4-7-18)5-12-22-23-14-20(26)9-8-19(23)15-28-25(22)27;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);4-5,7-10,16-17,22,32H,11-12,14-15H2,1-3H3,(H2,30,31);1-3,5-8,14-17,22,33H,9-10,12-13H2,(H2,29,32);1-2,4-5,8-9,15-16,19,22,31H,6-7,10-11,13-14H2,(H2,29,30);2-3,5-8,14-15,20,29H,9-10,12-13H2,1H3,(H2,27,28);3-4,6-9,14-15,21,30H,2,10-11,13H2,1H3,(H2,27,28);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)
InChIKeyVLROARLYZQMVIL-UHFFFAOYSA-N
XLogP36.36
TPSA819.10 Ų
H-Bond Donors18
H-Bond Acceptors44
Rotatable Bonds57
Heavy Atoms262
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003686.65
LogP ≤ 536.36
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1044

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]-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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-hydroxyoctane-1,7-dione;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 162080328

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)CCC(O)CCC(=O)c1ccc(C#Cc2c(N)ncc3ccc(Cl)cc23)cc1.CC(C)(C)OC(=O)CCC(O)CCC(=O)c1ccc(C#Cc2c(N)ncc3ccc(Cl)cc23)cc1.COC(=O)CCC(O)CCC(=O)c1ccc(C#Cc2c(N)ncc3ccc(Cl)cc23)cc1.CS(=O)(=O)CCC(O)CCC(=O)c1ccc(C#Cc2c(N)ncc3ccc(Cl)cc23)cc1.Nc1ncc2ccc(Cl)cc2c1C#Cc1ccc(C(=O)CCC(O)CCC(=O)C2CC2)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]-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?
The InChIKey is VLROARLYZQMVIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClN3O2.C28H29ClN2O4.C27H23ClN4O2.C27H25ClN2O3.C25H23ClN2O4.C25H23ClN2O3.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;1-28(2,3)35-26(34)15-12-22(32)11-14-25(33)19-7-4-18(5-8-19)6-13-23-24-16-21(29)10-9-20(24)17-31-27(23)30;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;28-21-9-8-20-16-30-27(29)23(24(20)15-21)12-3-17-1-4-18(5-2-17)25(32)13-10-22(31)11-14-26(33)19-6-7-19;1-32-24(31)13-10-20(29)9-12-23(30)17-5-2-16(3-6-17)4-11-21-22-14-19(26)8-7-18(22)15-28-25(21)27;1-16(29)2-10-21(30)11-13-24(31)18-6-3-17(4-7-18)5-12-22-23-14-20(26)9-8-19(23)15-28-25(22)27;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);4-5,7-10,16-17,22,32H,11-12,14-15H2,1-3H3,(H2,30,31);1-3,5-8,14-17,22,33H,9-10,12-13H2,(H2,29,32);1-2,4-5,8-9,15-16,19,22,31H,6-7,10-11,13-14H2,(H2,29,30);2-3,5-8,14-15,20,29H,9-10,12-13H2,1H3,(H2,27,28);3-4,6-9,14-15,21,30H,2,10-11,13H2,1H3,(H2,27,28);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]-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?
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 has a molecular weight of 3686.65 g/mol, XLogP of 36.36, 57 rotatable bonds, 18 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161333187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).