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

C115H105Cl7FN13O6 — CID 158434720

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
SMILESCCN(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.Cc1ccc(CC(=O)c2ccc(C#Cc3c(N)ncc4ccc(Cl)cc34)cc2Cl)cc1Cc1ccccn1
InChIInChI=1S/C32H23Cl2N3O.C31H28Cl2N4O.C26H27Cl2N3O2.C26H27ClFN3O2/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/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)
InChIKeyHCBWPWWTJAQXJE-UHFFFAOYSA-N
MW2032.36 g/mol
LogP23.20
Rot. Bonds26

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-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 (PubChem CID 158434720) has the molecular formula C115H105Cl7FN13O6 and a molecular weight of 2032.36 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.

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
PubChem CID158434720
Molecular FormulaC115H105Cl7FN13O6
Molecular Weight2032.36 g/mol
Exact Mass2027.61
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
SMILESCCN(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.Cc1ccc(CC(=O)c2ccc(C#Cc3c(N)ncc4ccc(Cl)cc34)cc2Cl)cc1Cc1ccccn1
InChIInChI=1S/C32H23Cl2N3O.C31H28Cl2N4O.C26H27Cl2N3O2.C26H27ClFN3O2/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/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)
InChIKeyHCBWPWWTJAQXJE-UHFFFAOYSA-N
XLogP23.20
TPSA290.23 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds26
Heavy Atoms142
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002032.36
LogP ≤ 523.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

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 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?
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 (CID 158434720) 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.
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?
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 is 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.Cc1ccc(CC(=O)c2ccc(C#Cc3c(N)ncc4ccc(Cl)cc34)cc2Cl)cc1Cc1ccccn1.
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?
The InChIKey is HCBWPWWTJAQXJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23Cl2N3O.C31H28Cl2N4O.C26H27Cl2N3O2.C26H27ClFN3O2/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/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).
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-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 has a molecular weight of 2032.36 g/mol, XLogP of 23.20, 26 rotatable bonds, 6 hydrogen bond donors, and 19 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 is sourced from PubChem (CID 158434720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).