1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(dimethylamino)pentan-1-one

C24H24ClN3O — CID 158366302

IUPAC1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(dimethylamino)pentan-1-one
SMILESCN(C)CCCCC(=O)c1ccc(C#Cc2c(N)ncc3ccc(Cl)cc23)cc1
InChIInChI=1S/C24H24ClN3O/c1-28(2)14-4-3-5-23(29)18-9-6-17(7-10-18)8-13-21-22-15-20(25)12-11-19(22)16-27-24(21)26/h6-7,9-12,15-16H,3-5,14H2,1-2H3,(H2,26,27)
InChIKeyUDUUPBNQHCHRSK-UHFFFAOYSA-N
MW405.93 g/mol
LogP4.78
Rot. Bonds6

About 1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(dimethylamino)pentan-1-one

1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(dimethylamino)pentan-1-one (PubChem CID 158366302) has the molecular formula C24H24ClN3O and a molecular weight of 405.93 g/mol. Its IUPAC name is 1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(dimethylamino)pentan-1-one.

Molecular Properties

Compound Name1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(dimethylamino)pentan-1-one
PubChem CID158366302
Molecular FormulaC24H24ClN3O
Molecular Weight405.93 g/mol
Exact Mass405.16
IUPAC Name1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(dimethylamino)pentan-1-one
SMILESCN(C)CCCCC(=O)c1ccc(C#Cc2c(N)ncc3ccc(Cl)cc23)cc1
InChIInChI=1S/C24H24ClN3O/c1-28(2)14-4-3-5-23(29)18-9-6-17(7-10-18)8-13-21-22-15-20(25)12-11-19(22)16-27-24(21)26/h6-7,9-12,15-16H,3-5,14H2,1-2H3,(H2,26,27)
InChIKeyUDUUPBNQHCHRSK-UHFFFAOYSA-N
XLogP4.78
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.93
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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-(dimethylamino)pentan-1-one?
The IUPAC name of 1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(dimethylamino)pentan-1-one (CID 158366302) is 1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(dimethylamino)pentan-1-one.
What is the SMILES notation for 1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(dimethylamino)pentan-1-one?
The canonical SMILES for 1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(dimethylamino)pentan-1-one is CN(C)CCCCC(=O)c1ccc(C#Cc2c(N)ncc3ccc(Cl)cc23)cc1.
What is the InChIKey of 1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(dimethylamino)pentan-1-one?
The InChIKey is UDUUPBNQHCHRSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3O/c1-28(2)14-4-3-5-23(29)18-9-6-17(7-10-18)8-13-21-22-15-20(25)12-11-19(22)16-27-24(21)26/h6-7,9-12,15-16H,3-5,14H2,1-2H3,(H2,26,27).
What are the key properties of 1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(dimethylamino)pentan-1-one?
1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(dimethylamino)pentan-1-one has a molecular weight of 405.93 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(dimethylamino)pentan-1-one is sourced from PubChem (CID 158366302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).