1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-2-chlorophenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-2-chlorophenyl]-2-[4-(4-ethylpiperazin-1-yl)phenyl]ethanone;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-2-chlorophenyl]-2-[4-methyl-3-(pyridin-2-ylmethyl)phenyl]ethanone;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-2-fluorophenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-2-methylphenyl]-5-(dimethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-3-methylphenyl]-5-(dimethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-5-pyrrolidin-1-ylpentan-1-one

C217H211Cl11FN25O14 — CID 162042971

IUPAC1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-2-chlorophenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-2-chlorophenyl]-2-[4-(4-ethylpiperazin-1-yl)phenyl]ethanone;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-2-chlorophenyl]-2-[4-methyl-3-(pyridin-2-ylmethyl)phenyl]ethanone;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-2-fluorophenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-2-methylphenyl]-5-(dimethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-3-methylphenyl]-5-(dimethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-5-pyrrolidin-1-ylpentan-1-one
SMILESCCN(CC)CC(O)CCC(=O)c1ccc(C#Cc2c(N)ncc3ccc(Cl)cc23)cc1.CCN(CC)CC(O)CCC(=O)c1ccc(C#Cc2c(N)ncc3ccc(Cl)cc23)cc1Cl.CCN(CC)CC(O)CCC(=O)c1ccc(C#Cc2c(N)ncc3ccc(Cl)cc23)cc1F.CCN1CCN(c2ccc(CC(=O)c3ccc(C#Cc4c(N)ncc5ccc(Cl)cc45)cc3Cl)cc2)CC1.Cc1cc(C#Cc2c(N)ncc3ccc(Cl)cc23)ccc1C(=O)CCC(O)CN(C)C.Cc1cc(C(=O)CCC(O)CN(C)C)ccc1C#Cc1c(N)ncc2ccc(Cl)cc12.Cc1ccc(CC(=O)c2ccc(C#Cc3c(N)ncc4ccc(Cl)cc34)cc2Cl)cc1Cc1ccccn1.Nc1ncc2ccc(Cl)cc2c1C#Cc1ccc(C(=O)CCC(O)CN2CCCC2)cc1
InChIInChI=1S/C32H23Cl2N3O.C31H28Cl2N4O.C26H27Cl2N3O2.C26H27ClFN3O2.C26H26ClN3O2.C26H28ClN3O2.2C25H26ClN3O2/c1-20-5-6-22(14-24(20)17-26-4-2-3-13-36-26)16-31(38)28-12-8-21(15-30(28)34)7-11-27-29-18-25(33)10-9-23(29)19-37-32(27)35;1-2-36-13-15-37(16-14-36)25-9-3-22(4-10-25)18-30(38)27-12-6-21(17-29(27)33)5-11-26-28-19-24(32)8-7-23(28)20-35-31(26)34;2*1-3-31(4-2)16-20(32)9-12-25(33)22-11-6-17(13-24(22)28)5-10-21-23-14-19(27)8-7-18(23)15-30-26(21)29;27-21-9-8-20-16-29-26(28)23(24(20)15-21)11-5-18-3-6-19(7-4-18)25(32)12-10-22(31)17-30-13-1-2-14-30;1-3-30(4-2)17-22(31)12-14-25(32)19-8-5-18(6-9-19)7-13-23-24-15-21(27)11-10-20(24)16-29-26(23)28;1-16-12-17(4-9-21(16)24(31)11-8-20(30)15-29(2)3)5-10-22-23-13-19(26)7-6-18(23)14-28-25(22)27;1-16-12-18(24(31)11-9-21(30)15-29(2)3)5-4-17(16)7-10-22-23-13-20(26)8-6-19(23)14-28-25(22)27/h2-6,8-10,12-15,18-19H,16-17H2,1H3,(H2,35,37);3-4,6-10,12,17,19-20H,2,13-16,18H2,1H3,(H2,34,35);2*6-8,11,13-15,20,32H,3-4,9,12,16H2,1-2H3,(H2,29,30);3-4,6-9,15-16,22,31H,1-2,10,12-14,17H2,(H2,28,29);5-6,8-11,15-16,22,31H,3-4,12,14,17H2,1-2H3,(H2,28,29);4,6-7,9,12-14,20,30H,8,11,15H2,1-3H3,(H2,27,28);4-6,8,12-14,21,30H,9,11,15H2,1-3H3,(H2,27,28)
InChIKeyYXNGUFUPECSVRM-UHFFFAOYSA-N
MW3802.22 g/mol
LogP40.15
Rot. Bonds52

About 1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-2-chlorophenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-2-chlorophenyl]-2-[4-(4-ethylpiperazin-1-yl)phenyl]ethanone;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-2-chlorophenyl]-2-[4-methyl-3-(pyridin-2-ylmethyl)phenyl]ethanone;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-2-fluorophenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-2-methylphenyl]-5-(dimethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-3-methylphenyl]-5-(dimethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-5-pyrrolidin-1-ylpentan-1-one

1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-2-chlorophenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-2-chlorophenyl]-2-[4-(4-ethylpiperazin-1-yl)phenyl]ethanone;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-2-chlorophenyl]-2-[4-methyl-3-(pyridin-2-ylmethyl)phenyl]ethanone;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-2-fluorophenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-2-methylphenyl]-5-(dimethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-3-methylphenyl]-5-(dimethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-5-pyrrolidin-1-ylpentan-1-one (PubChem CID 162042971) has the molecular formula C217H211Cl11FN25O14 and a molecular weight of 3802.22 g/mol. Its IUPAC name is 1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-2-chlorophenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-2-chlorophenyl]-2-[4-(4-ethylpiperazin-1-yl)phenyl]ethanone;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-2-chlorophenyl]-2-[4-methyl-3-(pyridin-2-ylmethyl)phenyl]ethanone;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-2-fluorophenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-2-methylphenyl]-5-(dimethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-3-methylphenyl]-5-(dimethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-5-pyrrolidin-1-ylpentan-1-one.

Molecular Properties

Compound Name1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-2-chlorophenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-2-chlorophenyl]-2-[4-(4-ethylpiperazin-1-yl)phenyl]ethanone;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-2-chlorophenyl]-2-[4-methyl-3-(pyridin-2-ylmethyl)phenyl]ethanone;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-2-fluorophenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-2-methylphenyl]-5-(dimethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-3-methylphenyl]-5-(dimethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-5-pyrrolidin-1-ylpentan-1-one
PubChem CID162042971
Molecular FormulaC217H211Cl11FN25O14
Molecular Weight3802.22 g/mol
Exact Mass3794.31
IUPAC Name1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-2-chlorophenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-2-chlorophenyl]-2-[4-(4-ethylpiperazin-1-yl)phenyl]ethanone;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-2-chlorophenyl]-2-[4-methyl-3-(pyridin-2-ylmethyl)phenyl]ethanone;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-2-fluorophenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-2-methylphenyl]-5-(dimethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-3-methylphenyl]-5-(dimethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-5-pyrrolidin-1-ylpentan-1-one
SMILESCCN(CC)CC(O)CCC(=O)c1ccc(C#Cc2c(N)ncc3ccc(Cl)cc23)cc1.CCN(CC)CC(O)CCC(=O)c1ccc(C#Cc2c(N)ncc3ccc(Cl)cc23)cc1Cl.CCN(CC)CC(O)CCC(=O)c1ccc(C#Cc2c(N)ncc3ccc(Cl)cc23)cc1F.CCN1CCN(c2ccc(CC(=O)c3ccc(C#Cc4c(N)ncc5ccc(Cl)cc45)cc3Cl)cc2)CC1.Cc1cc(C#Cc2c(N)ncc3ccc(Cl)cc23)ccc1C(=O)CCC(O)CN(C)C.Cc1cc(C(=O)CCC(O)CN(C)C)ccc1C#Cc1c(N)ncc2ccc(Cl)cc12.Cc1ccc(CC(=O)c2ccc(C#Cc3c(N)ncc4ccc(Cl)cc34)cc2Cl)cc1Cc1ccccn1.Nc1ncc2ccc(Cl)cc2c1C#Cc1ccc(C(=O)CCC(O)CN2CCCC2)cc1
InChIInChI=1S/C32H23Cl2N3O.C31H28Cl2N4O.C26H27Cl2N3O2.C26H27ClFN3O2.C26H26ClN3O2.C26H28ClN3O2.2C25H26ClN3O2/c1-20-5-6-22(14-24(20)17-26-4-2-3-13-36-26)16-31(38)28-12-8-21(15-30(28)34)7-11-27-29-18-25(33)10-9-23(29)19-37-32(27)35;1-2-36-13-15-37(16-14-36)25-9-3-22(4-10-25)18-30(38)27-12-6-21(17-29(27)33)5-11-26-28-19-24(32)8-7-23(28)20-35-31(26)34;2*1-3-31(4-2)16-20(32)9-12-25(33)22-11-6-17(13-24(22)28)5-10-21-23-14-19(27)8-7-18(23)15-30-26(21)29;27-21-9-8-20-16-29-26(28)23(24(20)15-21)11-5-18-3-6-19(7-4-18)25(32)12-10-22(31)17-30-13-1-2-14-30;1-3-30(4-2)17-22(31)12-14-25(32)19-8-5-18(6-9-19)7-13-23-24-15-21(27)11-10-20(24)16-29-26(23)28;1-16-12-17(4-9-21(16)24(31)11-8-20(30)15-29(2)3)5-10-22-23-13-19(26)7-6-18(23)14-28-25(22)27;1-16-12-18(24(31)11-9-21(30)15-29(2)3)5-4-17(16)7-10-22-23-13-20(26)8-6-19(23)14-28-25(22)27/h2-6,8-10,12-15,18-19H,16-17H2,1H3,(H2,35,37);3-4,6-10,12,17,19-20H,2,13-16,18H2,1H3,(H2,34,35);2*6-8,11,13-15,20,32H,3-4,9,12,16H2,1-2H3,(H2,29,30);3-4,6-9,15-16,22,31H,1-2,10,12-14,17H2,(H2,28,29);5-6,8-11,15-16,22,31H,3-4,12,14,17H2,1-2H3,(H2,28,29);4,6-7,9,12-14,20,30H,8,11,15H2,1-3H3,(H2,27,28);4-6,8,12-14,21,30H,9,11,15H2,1-3H3,(H2,27,28)
InChIKeyYXNGUFUPECSVRM-UHFFFAOYSA-N
XLogP40.15
TPSA608.03 Ų
H-Bond Donors14
H-Bond Acceptors39
Rotatable Bonds52
Heavy Atoms268
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003802.22
LogP ≤ 540.15
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1039

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-2-chlorophenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-2-chlorophenyl]-2-[4-(4-ethylpiperazin-1-yl)phenyl]ethanone;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-2-chlorophenyl]-2-[4-methyl-3-(pyridin-2-ylmethyl)phenyl]ethanone;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-2-fluorophenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-2-methylphenyl]-5-(dimethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-3-methylphenyl]-5-(dimethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-5-pyrrolidin-1-ylpentan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-2-chlorophenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-2-chlorophenyl]-2-[4-(4-ethylpiperazin-1-yl)phenyl]ethanone;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-2-chlorophenyl]-2-[4-methyl-3-(pyridin-2-ylmethyl)phenyl]ethanone;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-2-fluorophenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-2-methylphenyl]-5-(dimethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-3-methylphenyl]-5-(dimethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-5-pyrrolidin-1-ylpentan-1-one?
The IUPAC name of 1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-2-chlorophenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-2-chlorophenyl]-2-[4-(4-ethylpiperazin-1-yl)phenyl]ethanone;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-2-chlorophenyl]-2-[4-methyl-3-(pyridin-2-ylmethyl)phenyl]ethanone;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-2-fluorophenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-2-methylphenyl]-5-(dimethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-3-methylphenyl]-5-(dimethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-5-pyrrolidin-1-ylpentan-1-one (CID 162042971) is 1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-2-chlorophenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-2-chlorophenyl]-2-[4-(4-ethylpiperazin-1-yl)phenyl]ethanone;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-2-chlorophenyl]-2-[4-methyl-3-(pyridin-2-ylmethyl)phenyl]ethanone;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-2-fluorophenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-2-methylphenyl]-5-(dimethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-3-methylphenyl]-5-(dimethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-5-pyrrolidin-1-ylpentan-1-one.
What is the SMILES notation for 1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-2-chlorophenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-2-chlorophenyl]-2-[4-(4-ethylpiperazin-1-yl)phenyl]ethanone;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-2-chlorophenyl]-2-[4-methyl-3-(pyridin-2-ylmethyl)phenyl]ethanone;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-2-fluorophenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-2-methylphenyl]-5-(dimethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-3-methylphenyl]-5-(dimethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-5-pyrrolidin-1-ylpentan-1-one?
The canonical SMILES for 1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-2-chlorophenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-2-chlorophenyl]-2-[4-(4-ethylpiperazin-1-yl)phenyl]ethanone;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-2-chlorophenyl]-2-[4-methyl-3-(pyridin-2-ylmethyl)phenyl]ethanone;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-2-fluorophenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-2-methylphenyl]-5-(dimethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-3-methylphenyl]-5-(dimethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-5-pyrrolidin-1-ylpentan-1-one is CCN(CC)CC(O)CCC(=O)c1ccc(C#Cc2c(N)ncc3ccc(Cl)cc23)cc1.CCN(CC)CC(O)CCC(=O)c1ccc(C#Cc2c(N)ncc3ccc(Cl)cc23)cc1Cl.CCN(CC)CC(O)CCC(=O)c1ccc(C#Cc2c(N)ncc3ccc(Cl)cc23)cc1F.CCN1CCN(c2ccc(CC(=O)c3ccc(C#Cc4c(N)ncc5ccc(Cl)cc45)cc3Cl)cc2)CC1.Cc1cc(C#Cc2c(N)ncc3ccc(Cl)cc23)ccc1C(=O)CCC(O)CN(C)C.Cc1cc(C(=O)CCC(O)CN(C)C)ccc1C#Cc1c(N)ncc2ccc(Cl)cc12.Cc1ccc(CC(=O)c2ccc(C#Cc3c(N)ncc4ccc(Cl)cc34)cc2Cl)cc1Cc1ccccn1.Nc1ncc2ccc(Cl)cc2c1C#Cc1ccc(C(=O)CCC(O)CN2CCCC2)cc1.
What is the InChIKey of 1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-2-chlorophenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-2-chlorophenyl]-2-[4-(4-ethylpiperazin-1-yl)phenyl]ethanone;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-2-chlorophenyl]-2-[4-methyl-3-(pyridin-2-ylmethyl)phenyl]ethanone;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-2-fluorophenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-2-methylphenyl]-5-(dimethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-3-methylphenyl]-5-(dimethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-5-pyrrolidin-1-ylpentan-1-one?
The InChIKey is YXNGUFUPECSVRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23Cl2N3O.C31H28Cl2N4O.C26H27Cl2N3O2.C26H27ClFN3O2.C26H26ClN3O2.C26H28ClN3O2.2C25H26ClN3O2/c1-20-5-6-22(14-24(20)17-26-4-2-3-13-36-26)16-31(38)28-12-8-21(15-30(28)34)7-11-27-29-18-25(33)10-9-23(29)19-37-32(27)35;1-2-36-13-15-37(16-14-36)25-9-3-22(4-10-25)18-30(38)27-12-6-21(17-29(27)33)5-11-26-28-19-24(32)8-7-23(28)20-35-31(26)34;2*1-3-31(4-2)16-20(32)9-12-25(33)22-11-6-17(13-24(22)28)5-10-21-23-14-19(27)8-7-18(23)15-30-26(21)29;27-21-9-8-20-16-29-26(28)23(24(20)15-21)11-5-18-3-6-19(7-4-18)25(32)12-10-22(31)17-30-13-1-2-14-30;1-3-30(4-2)17-22(31)12-14-25(32)19-8-5-18(6-9-19)7-13-23-24-15-21(27)11-10-20(24)16-29-26(23)28;1-16-12-17(4-9-21(16)24(31)11-8-20(30)15-29(2)3)5-10-22-23-13-19(26)7-6-18(23)14-28-25(22)27;1-16-12-18(24(31)11-9-21(30)15-29(2)3)5-4-17(16)7-10-22-23-13-20(26)8-6-19(23)14-28-25(22)27/h2-6,8-10,12-15,18-19H,16-17H2,1H3,(H2,35,37);3-4,6-10,12,17,19-20H,2,13-16,18H2,1H3,(H2,34,35);2*6-8,11,13-15,20,32H,3-4,9,12,16H2,1-2H3,(H2,29,30);3-4,6-9,15-16,22,31H,1-2,10,12-14,17H2,(H2,28,29);5-6,8-11,15-16,22,31H,3-4,12,14,17H2,1-2H3,(H2,28,29);4,6-7,9,12-14,20,30H,8,11,15H2,1-3H3,(H2,27,28);4-6,8,12-14,21,30H,9,11,15H2,1-3H3,(H2,27,28).
What are the key properties of 1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-2-chlorophenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-2-chlorophenyl]-2-[4-(4-ethylpiperazin-1-yl)phenyl]ethanone;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-2-chlorophenyl]-2-[4-methyl-3-(pyridin-2-ylmethyl)phenyl]ethanone;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-2-fluorophenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-2-methylphenyl]-5-(dimethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-3-methylphenyl]-5-(dimethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-5-pyrrolidin-1-ylpentan-1-one?
1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-2-chlorophenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-2-chlorophenyl]-2-[4-(4-ethylpiperazin-1-yl)phenyl]ethanone;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-2-chlorophenyl]-2-[4-methyl-3-(pyridin-2-ylmethyl)phenyl]ethanone;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-2-fluorophenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-2-methylphenyl]-5-(dimethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-3-methylphenyl]-5-(dimethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-5-pyrrolidin-1-ylpentan-1-one has a molecular weight of 3802.22 g/mol, XLogP of 40.15, 52 rotatable bonds, 14 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-2-chlorophenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-2-chlorophenyl]-2-[4-(4-ethylpiperazin-1-yl)phenyl]ethanone;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-2-chlorophenyl]-2-[4-methyl-3-(pyridin-2-ylmethyl)phenyl]ethanone;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-2-fluorophenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-2-methylphenyl]-5-(dimethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-3-methylphenyl]-5-(dimethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-5-pyrrolidin-1-ylpentan-1-one is sourced from PubChem (CID 162042971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).