1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]hexan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-5-piperidin-1-ylpentan-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]phenyl]-5-piperidin-1-ylpentan-1-one

C103H103Cl4N11O6 — CID 159005286

IUPAC1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]hexan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-5-piperidin-1-ylpentan-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]phenyl]-5-piperidin-1-ylpentan-1-one
SMILESCCCCCC(=O)c1ccc(C#Cc2c(N)ncc3ccc(Cl)cc23)cc1.Nc1ncc2ccc(Cl)cc2c1C#Cc1ccc(C(=O)CCC(O)CN2CCCC2)cc1.Nc1ncc2ccc(Cl)cc2c1C#Cc1ccc(C(=O)CCC(O)CN2CCCCC2)cc1.Nc1ncc2ccc(Cl)cc2c1C#Cc1ccc(C(=O)CCCCN2CCCCC2)cc1
InChIInChI=1S/C27H28ClN3O2.C27H28ClN3O.C26H26ClN3O2.C23H21ClN2O/c28-22-10-9-21-17-30-27(29)24(25(21)16-22)12-6-19-4-7-20(8-5-19)26(33)13-11-23(32)18-31-14-2-1-3-15-31;28-23-13-12-22-19-30-27(29)24(25(22)18-23)14-9-20-7-10-21(11-8-20)26(32)6-2-5-17-31-15-3-1-4-16-31;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;1-2-3-4-5-22(27)17-9-6-16(7-10-17)8-13-20-21-14-19(24)12-11-18(21)15-26-23(20)25/h4-5,7-10,16-17,23,32H,1-3,11,13-15,18H2,(H2,29,30);7-8,10-13,18-19H,1-6,15-17H2,(H2,29,30);3-4,6-9,15-16,22,31H,1-2,10,12-14,17H2,(H2,28,29);6-7,9-12,14-15H,2-5H2,1H3,(H2,25,26)
InChIKeyJRVNSIVYKCDSHU-UHFFFAOYSA-N
MW1732.84 g/mol
LogP20.31
Rot. Bonds23

About 1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]hexan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-5-piperidin-1-ylpentan-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]phenyl]-5-piperidin-1-ylpentan-1-one

1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]hexan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-5-piperidin-1-ylpentan-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]phenyl]-5-piperidin-1-ylpentan-1-one (PubChem CID 159005286) has the molecular formula C103H103Cl4N11O6 and a molecular weight of 1732.84 g/mol. Its IUPAC name is 1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]hexan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-5-piperidin-1-ylpentan-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]phenyl]-5-piperidin-1-ylpentan-1-one.

Molecular Properties

Compound Name1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]hexan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-5-piperidin-1-ylpentan-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]phenyl]-5-piperidin-1-ylpentan-1-one
PubChem CID159005286
Molecular FormulaC103H103Cl4N11O6
Molecular Weight1732.84 g/mol
Exact Mass1729.68
IUPAC Name1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]hexan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-5-piperidin-1-ylpentan-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]phenyl]-5-piperidin-1-ylpentan-1-one
SMILESCCCCCC(=O)c1ccc(C#Cc2c(N)ncc3ccc(Cl)cc23)cc1.Nc1ncc2ccc(Cl)cc2c1C#Cc1ccc(C(=O)CCC(O)CN2CCCC2)cc1.Nc1ncc2ccc(Cl)cc2c1C#Cc1ccc(C(=O)CCC(O)CN2CCCCC2)cc1.Nc1ncc2ccc(Cl)cc2c1C#Cc1ccc(C(=O)CCCCN2CCCCC2)cc1
InChIInChI=1S/C27H28ClN3O2.C27H28ClN3O.C26H26ClN3O2.C23H21ClN2O/c28-22-10-9-21-17-30-27(29)24(25(21)16-22)12-6-19-4-7-20(8-5-19)26(33)13-11-23(32)18-31-14-2-1-3-15-31;28-23-13-12-22-19-30-27(29)24(25(22)18-23)14-9-20-7-10-21(11-8-20)26(32)6-2-5-17-31-15-3-1-4-16-31;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;1-2-3-4-5-22(27)17-9-6-16(7-10-17)8-13-20-21-14-19(24)12-11-18(21)15-26-23(20)25/h4-5,7-10,16-17,23,32H,1-3,11,13-15,18H2,(H2,29,30);7-8,10-13,18-19H,1-6,15-17H2,(H2,29,30);3-4,6-9,15-16,22,31H,1-2,10,12-14,17H2,(H2,28,29);6-7,9-12,14-15H,2-5H2,1H3,(H2,25,26)
InChIKeyJRVNSIVYKCDSHU-UHFFFAOYSA-N
XLogP20.31
TPSA274.10 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds23
Heavy Atoms124
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001732.84
LogP ≤ 520.31
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]hexan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-5-piperidin-1-ylpentan-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]phenyl]-5-piperidin-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]phenyl]hexan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-5-piperidin-1-ylpentan-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]phenyl]-5-piperidin-1-ylpentan-1-one?
The IUPAC name of 1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]hexan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-5-piperidin-1-ylpentan-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]phenyl]-5-piperidin-1-ylpentan-1-one (CID 159005286) is 1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]hexan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-5-piperidin-1-ylpentan-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]phenyl]-5-piperidin-1-ylpentan-1-one.
What is the SMILES notation for 1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]hexan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-5-piperidin-1-ylpentan-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]phenyl]-5-piperidin-1-ylpentan-1-one?
The canonical SMILES for 1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]hexan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-5-piperidin-1-ylpentan-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]phenyl]-5-piperidin-1-ylpentan-1-one is CCCCCC(=O)c1ccc(C#Cc2c(N)ncc3ccc(Cl)cc23)cc1.Nc1ncc2ccc(Cl)cc2c1C#Cc1ccc(C(=O)CCC(O)CN2CCCC2)cc1.Nc1ncc2ccc(Cl)cc2c1C#Cc1ccc(C(=O)CCC(O)CN2CCCCC2)cc1.Nc1ncc2ccc(Cl)cc2c1C#Cc1ccc(C(=O)CCCCN2CCCCC2)cc1.
What is the InChIKey of 1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]hexan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-5-piperidin-1-ylpentan-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]phenyl]-5-piperidin-1-ylpentan-1-one?
The InChIKey is JRVNSIVYKCDSHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN3O2.C27H28ClN3O.C26H26ClN3O2.C23H21ClN2O/c28-22-10-9-21-17-30-27(29)24(25(21)16-22)12-6-19-4-7-20(8-5-19)26(33)13-11-23(32)18-31-14-2-1-3-15-31;28-23-13-12-22-19-30-27(29)24(25(22)18-23)14-9-20-7-10-21(11-8-20)26(32)6-2-5-17-31-15-3-1-4-16-31;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;1-2-3-4-5-22(27)17-9-6-16(7-10-17)8-13-20-21-14-19(24)12-11-18(21)15-26-23(20)25/h4-5,7-10,16-17,23,32H,1-3,11,13-15,18H2,(H2,29,30);7-8,10-13,18-19H,1-6,15-17H2,(H2,29,30);3-4,6-9,15-16,22,31H,1-2,10,12-14,17H2,(H2,28,29);6-7,9-12,14-15H,2-5H2,1H3,(H2,25,26).
What are the key properties of 1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]hexan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-5-piperidin-1-ylpentan-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]phenyl]-5-piperidin-1-ylpentan-1-one?
1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]hexan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-5-piperidin-1-ylpentan-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]phenyl]-5-piperidin-1-ylpentan-1-one has a molecular weight of 1732.84 g/mol, XLogP of 20.31, 23 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]hexan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-5-piperidin-1-ylpentan-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]phenyl]-5-piperidin-1-ylpentan-1-one is sourced from PubChem (CID 159005286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).