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

C105H100Cl4N8O14 — CID 162080328

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-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

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 (PubChem CID 162080328) has the molecular formula C105H100Cl4N8O14 and a molecular weight of 1839.81 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-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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 162080328
• Molecular Formula: C105H100Cl4N8O14
• Molecular Weight: 1839.81 g/mol
• Exact Mass: 1836.61
• IUPAC Name: 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
• SMILES: 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.Nc1ncc2ccc(Cl)cc2c1C#Cc1ccc(C(=O)CCC(O)CCC(=O)C2CC2)cc1
• InChI: InChI=1S/C28H29ClN2O4.C27H25ClN2O3.C25H23ClN2O4.C25H23ClN2O3/c1-28(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;28-21-9-8-20-16-30-27(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/h4-5,7-10,16-17,22,32H,11-12,14-15H2,1-3H3,(H2,30,31);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)
• InChIKey: ZCGHLPBLSBWMQG-UHFFFAOYSA-N
• XLogP: 18.98
• TPSA: 391.58 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 22
• Rotatable Bonds: 29
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1839.81
LogP ≤ 5	18.98
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

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-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?

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-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) 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-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.

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-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?

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-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 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.Nc1ncc2ccc(Cl)cc2c1C#Cc1ccc(C(=O)CCC(O)CCC(=O)C2CC2)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-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?

The InChIKey is ZCGHLPBLSBWMQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN2O4.C27H25ClN2O3.C25H23ClN2O4.C25H23ClN2O3/c1-28(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;28-21-9-8-20-16-30-27(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/h4-5,7-10,16-17,22,32H,11-12,14-15H2,1-3H3,(H2,30,31);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).

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-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?

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 has a molecular weight of 1839.81 g/mol, XLogP of 18.98, 29 rotatable bonds, 8 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]-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 is sourced from PubChem (CID 162080328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).