1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(benzimidazol-1-yl)pentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(benzotriazol-1-yl)pentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-indazol-1-ylpentan-1-one

C86H68Cl3N13O3 — CID 158732371

IUPAC1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(benzimidazol-1-yl)pentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(benzotriazol-1-yl)pentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-indazol-1-ylpentan-1-one
SMILESNc1ncc2ccc(Cl)cc2c1C#Cc1ccc(C(=O)CCCCn2cnc3ccccc32)cc1.Nc1ncc2ccc(Cl)cc2c1C#Cc1ccc(C(=O)CCCCn2ncc3ccccc32)cc1.Nc1ncc2ccc(Cl)cc2c1C#Cc1ccc(C(=O)CCCCn2nnc3ccccc32)cc1
InChIInChI=1S/2C29H23ClN4O.C28H22ClN5O/c30-23-14-13-22-18-32-29(31)24(25(22)17-23)15-10-20-8-11-21(12-9-20)28(35)7-3-4-16-34-19-33-26-5-1-2-6-27(26)34;30-24-14-13-22-18-32-29(31)25(26(22)17-24)15-10-20-8-11-21(12-9-20)28(35)7-3-4-16-34-27-6-2-1-5-23(27)19-33-34;29-22-14-13-21-18-31-28(30)23(24(21)17-22)15-10-19-8-11-20(12-9-19)27(35)7-3-4-16-34-26-6-2-1-5-25(26)32-33-34/h2*1-2,5-6,8-9,11-14,17-19H,3-4,7,16H2,(H2,31,32);1-2,5-6,8-9,11-14,17-18H,3-4,7,16H2,(H2,30,31)
InChIKeyILGFZCPBOIHONV-UHFFFAOYSA-N
MW1437.94 g/mol
LogP18.21
Rot. Bonds18

About 1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(benzimidazol-1-yl)pentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(benzotriazol-1-yl)pentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-indazol-1-ylpentan-1-one

1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(benzimidazol-1-yl)pentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(benzotriazol-1-yl)pentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-indazol-1-ylpentan-1-one (PubChem CID 158732371) has the molecular formula C86H68Cl3N13O3 and a molecular weight of 1437.94 g/mol. Its IUPAC name is 1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(benzimidazol-1-yl)pentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(benzotriazol-1-yl)pentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-indazol-1-ylpentan-1-one.

Molecular Properties

Compound Name1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(benzimidazol-1-yl)pentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(benzotriazol-1-yl)pentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-indazol-1-ylpentan-1-one
PubChem CID158732371
Molecular FormulaC86H68Cl3N13O3
Molecular Weight1437.94 g/mol
Exact Mass1435.46
IUPAC Name1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(benzimidazol-1-yl)pentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(benzotriazol-1-yl)pentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-indazol-1-ylpentan-1-one
SMILESNc1ncc2ccc(Cl)cc2c1C#Cc1ccc(C(=O)CCCCn2cnc3ccccc32)cc1.Nc1ncc2ccc(Cl)cc2c1C#Cc1ccc(C(=O)CCCCn2ncc3ccccc32)cc1.Nc1ncc2ccc(Cl)cc2c1C#Cc1ccc(C(=O)CCCCn2nnc3ccccc32)cc1
InChIInChI=1S/2C29H23ClN4O.C28H22ClN5O/c30-23-14-13-22-18-32-29(31)24(25(22)17-23)15-10-20-8-11-21(12-9-20)28(35)7-3-4-16-34-19-33-26-5-1-2-6-27(26)34;30-24-14-13-22-18-32-29(31)25(26(22)17-24)15-10-20-8-11-21(12-9-20)28(35)7-3-4-16-34-27-6-2-1-5-23(27)19-33-34;29-22-14-13-21-18-31-28(30)23(24(21)17-22)15-10-19-8-11-20(12-9-19)27(35)7-3-4-16-34-26-6-2-1-5-25(26)32-33-34/h2*1-2,5-6,8-9,11-14,17-19H,3-4,7,16H2,(H2,31,32);1-2,5-6,8-9,11-14,17-18H,3-4,7,16H2,(H2,30,31)
InChIKeyILGFZCPBOIHONV-UHFFFAOYSA-N
XLogP18.21
TPSA234.29 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001437.94
LogP ≤ 518.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

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]-5-(benzimidazol-1-yl)pentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(benzotriazol-1-yl)pentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-indazol-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]-5-(benzimidazol-1-yl)pentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(benzotriazol-1-yl)pentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-indazol-1-ylpentan-1-one?
The IUPAC name of 1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(benzimidazol-1-yl)pentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(benzotriazol-1-yl)pentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-indazol-1-ylpentan-1-one (CID 158732371) is 1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(benzimidazol-1-yl)pentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(benzotriazol-1-yl)pentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-indazol-1-ylpentan-1-one.
What is the SMILES notation for 1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(benzimidazol-1-yl)pentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(benzotriazol-1-yl)pentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-indazol-1-ylpentan-1-one?
The canonical SMILES for 1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(benzimidazol-1-yl)pentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(benzotriazol-1-yl)pentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-indazol-1-ylpentan-1-one is Nc1ncc2ccc(Cl)cc2c1C#Cc1ccc(C(=O)CCCCn2cnc3ccccc32)cc1.Nc1ncc2ccc(Cl)cc2c1C#Cc1ccc(C(=O)CCCCn2ncc3ccccc32)cc1.Nc1ncc2ccc(Cl)cc2c1C#Cc1ccc(C(=O)CCCCn2nnc3ccccc32)cc1.
What is the InChIKey of 1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(benzimidazol-1-yl)pentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(benzotriazol-1-yl)pentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-indazol-1-ylpentan-1-one?
The InChIKey is ILGFZCPBOIHONV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C29H23ClN4O.C28H22ClN5O/c30-23-14-13-22-18-32-29(31)24(25(22)17-23)15-10-20-8-11-21(12-9-20)28(35)7-3-4-16-34-19-33-26-5-1-2-6-27(26)34;30-24-14-13-22-18-32-29(31)25(26(22)17-24)15-10-20-8-11-21(12-9-20)28(35)7-3-4-16-34-27-6-2-1-5-23(27)19-33-34;29-22-14-13-21-18-31-28(30)23(24(21)17-22)15-10-19-8-11-20(12-9-19)27(35)7-3-4-16-34-26-6-2-1-5-25(26)32-33-34/h2*1-2,5-6,8-9,11-14,17-19H,3-4,7,16H2,(H2,31,32);1-2,5-6,8-9,11-14,17-18H,3-4,7,16H2,(H2,30,31).
What are the key properties of 1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(benzimidazol-1-yl)pentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(benzotriazol-1-yl)pentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-indazol-1-ylpentan-1-one?
1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(benzimidazol-1-yl)pentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(benzotriazol-1-yl)pentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-indazol-1-ylpentan-1-one has a molecular weight of 1437.94 g/mol, XLogP of 18.21, 18 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(benzimidazol-1-yl)pentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(benzotriazol-1-yl)pentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-indazol-1-ylpentan-1-one is sourced from PubChem (CID 158732371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).