4-amino-1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]butan-1-one;N-[4-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-oxobutyl]prop-2-enamide;1-[4-[2-[2-amino-5-(4-chlorophenyl)-3-pyridinyl]ethynyl]phenyl]-5-(dimethylamino)-4-hydroxypentan-1-one;propan-2-one

C74H70Cl3N9O6 — CID 158637469

IUPAC4-amino-1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]butan-1-one;N-[4-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-oxobutyl]prop-2-enamide;1-[4-[2-[2-amino-5-(4-chlorophenyl)-3-pyridinyl]ethynyl]phenyl]-5-(dimethylamino)-4-hydroxypentan-1-one;propan-2-one
SMILESC=CC(=O)NCCCC(=O)c1ccc(C#Cc2c(N)ncc3ccc(Cl)cc23)cc1.CC(C)=O.CN(C)CC(O)CCC(=O)c1ccc(C#Cc2cc(-c3ccc(Cl)cc3)cnc2N)cc1.NCCCC(=O)c1ccc(C#Cc2c(N)ncc3ccc(Cl)cc23)cc1
InChIInChI=1S/C26H26ClN3O2.C24H20ClN3O2.C21H18ClN3O.C3H6O/c1-30(2)17-24(31)13-14-25(32)20-6-3-18(4-7-20)5-8-21-15-22(16-29-26(21)28)19-9-11-23(27)12-10-19;1-2-23(30)27-13-3-4-22(29)17-8-5-16(6-9-17)7-12-20-21-14-19(25)11-10-18(21)15-28-24(20)26;22-17-9-8-16-13-25-21(24)18(19(16)12-17)10-5-14-3-6-15(7-4-14)20(26)2-1-11-23;1-3(2)4/h3-4,6-7,9-12,15-16,24,31H,13-14,17H2,1-2H3,(H2,28,29);2,5-6,8-11,14-15H,1,3-4,13H2,(H2,26,28)(H,27,30);3-4,6-9,12-13H,1-2,11,23H2,(H2,24,25);1-2H3
InChIKeyHZYJGAORZDUDNU-UHFFFAOYSA-N
MW1287.79 g/mol
LogP12.79
Rot. Bonds17

About 4-amino-1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]butan-1-one;N-[4-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-oxobutyl]prop-2-enamide;1-[4-[2-[2-amino-5-(4-chlorophenyl)-3-pyridinyl]ethynyl]phenyl]-5-(dimethylamino)-4-hydroxypentan-1-one;propan-2-one

4-amino-1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]butan-1-one;N-[4-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-oxobutyl]prop-2-enamide;1-[4-[2-[2-amino-5-(4-chlorophenyl)-3-pyridinyl]ethynyl]phenyl]-5-(dimethylamino)-4-hydroxypentan-1-one;propan-2-one (PubChem CID 158637469) has the molecular formula C74H70Cl3N9O6 and a molecular weight of 1287.79 g/mol. Its IUPAC name is 4-amino-1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]butan-1-one;N-[4-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-oxobutyl]prop-2-enamide;1-[4-[2-[2-amino-5-(4-chlorophenyl)-3-pyridinyl]ethynyl]phenyl]-5-(dimethylamino)-4-hydroxypentan-1-one;propan-2-one.

Molecular Properties

Compound Name4-amino-1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]butan-1-one;N-[4-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-oxobutyl]prop-2-enamide;1-[4-[2-[2-amino-5-(4-chlorophenyl)-3-pyridinyl]ethynyl]phenyl]-5-(dimethylamino)-4-hydroxypentan-1-one;propan-2-one
PubChem CID158637469
Molecular FormulaC74H70Cl3N9O6
Molecular Weight1287.79 g/mol
Exact Mass1285.45
IUPAC Name4-amino-1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]butan-1-one;N-[4-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-oxobutyl]prop-2-enamide;1-[4-[2-[2-amino-5-(4-chlorophenyl)-3-pyridinyl]ethynyl]phenyl]-5-(dimethylamino)-4-hydroxypentan-1-one;propan-2-one
SMILESC=CC(=O)NCCCC(=O)c1ccc(C#Cc2c(N)ncc3ccc(Cl)cc23)cc1.CC(C)=O.CN(C)CC(O)CCC(=O)c1ccc(C#Cc2cc(-c3ccc(Cl)cc3)cnc2N)cc1.NCCCC(=O)c1ccc(C#Cc2c(N)ncc3ccc(Cl)cc23)cc1
InChIInChI=1S/C26H26ClN3O2.C24H20ClN3O2.C21H18ClN3O.C3H6O/c1-30(2)17-24(31)13-14-25(32)20-6-3-18(4-7-20)5-8-21-15-22(16-29-26(21)28)19-9-11-23(27)12-10-19;1-2-23(30)27-13-3-4-22(29)17-8-5-16(6-9-17)7-12-20-21-14-19(25)11-10-18(21)15-28-24(20)26;22-17-9-8-16-13-25-21(24)18(19(16)12-17)10-5-14-3-6-15(7-4-14)20(26)2-1-11-23;1-3(2)4/h3-4,6-7,9-12,15-16,24,31H,13-14,17H2,1-2H3,(H2,28,29);2,5-6,8-11,14-15H,1,3-4,13H2,(H2,26,28)(H,27,30);3-4,6-9,12-13H,1-2,11,23H2,(H2,24,25);1-2H3
InChIKeyHZYJGAORZDUDNU-UHFFFAOYSA-N
XLogP12.79
TPSA263.60 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms92
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001287.79
LogP ≤ 512.79
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-amino-1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]butan-1-one;N-[4-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-oxobutyl]prop-2-enamide;1-[4-[2-[2-amino-5-(4-chlorophenyl)-3-pyridinyl]ethynyl]phenyl]-5-(dimethylamino)-4-hydroxypentan-1-one;propan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]butan-1-one;N-[4-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-oxobutyl]prop-2-enamide;1-[4-[2-[2-amino-5-(4-chlorophenyl)-3-pyridinyl]ethynyl]phenyl]-5-(dimethylamino)-4-hydroxypentan-1-one;propan-2-one?
The IUPAC name of 4-amino-1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]butan-1-one;N-[4-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-oxobutyl]prop-2-enamide;1-[4-[2-[2-amino-5-(4-chlorophenyl)-3-pyridinyl]ethynyl]phenyl]-5-(dimethylamino)-4-hydroxypentan-1-one;propan-2-one (CID 158637469) is 4-amino-1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]butan-1-one;N-[4-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-oxobutyl]prop-2-enamide;1-[4-[2-[2-amino-5-(4-chlorophenyl)-3-pyridinyl]ethynyl]phenyl]-5-(dimethylamino)-4-hydroxypentan-1-one;propan-2-one.
What is the SMILES notation for 4-amino-1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]butan-1-one;N-[4-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-oxobutyl]prop-2-enamide;1-[4-[2-[2-amino-5-(4-chlorophenyl)-3-pyridinyl]ethynyl]phenyl]-5-(dimethylamino)-4-hydroxypentan-1-one;propan-2-one?
The canonical SMILES for 4-amino-1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]butan-1-one;N-[4-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-oxobutyl]prop-2-enamide;1-[4-[2-[2-amino-5-(4-chlorophenyl)-3-pyridinyl]ethynyl]phenyl]-5-(dimethylamino)-4-hydroxypentan-1-one;propan-2-one is C=CC(=O)NCCCC(=O)c1ccc(C#Cc2c(N)ncc3ccc(Cl)cc23)cc1.CC(C)=O.CN(C)CC(O)CCC(=O)c1ccc(C#Cc2cc(-c3ccc(Cl)cc3)cnc2N)cc1.NCCCC(=O)c1ccc(C#Cc2c(N)ncc3ccc(Cl)cc23)cc1.
What is the InChIKey of 4-amino-1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]butan-1-one;N-[4-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-oxobutyl]prop-2-enamide;1-[4-[2-[2-amino-5-(4-chlorophenyl)-3-pyridinyl]ethynyl]phenyl]-5-(dimethylamino)-4-hydroxypentan-1-one;propan-2-one?
The InChIKey is HZYJGAORZDUDNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3O2.C24H20ClN3O2.C21H18ClN3O.C3H6O/c1-30(2)17-24(31)13-14-25(32)20-6-3-18(4-7-20)5-8-21-15-22(16-29-26(21)28)19-9-11-23(27)12-10-19;1-2-23(30)27-13-3-4-22(29)17-8-5-16(6-9-17)7-12-20-21-14-19(25)11-10-18(21)15-28-24(20)26;22-17-9-8-16-13-25-21(24)18(19(16)12-17)10-5-14-3-6-15(7-4-14)20(26)2-1-11-23;1-3(2)4/h3-4,6-7,9-12,15-16,24,31H,13-14,17H2,1-2H3,(H2,28,29);2,5-6,8-11,14-15H,1,3-4,13H2,(H2,26,28)(H,27,30);3-4,6-9,12-13H,1-2,11,23H2,(H2,24,25);1-2H3.
What are the key properties of 4-amino-1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]butan-1-one;N-[4-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-oxobutyl]prop-2-enamide;1-[4-[2-[2-amino-5-(4-chlorophenyl)-3-pyridinyl]ethynyl]phenyl]-5-(dimethylamino)-4-hydroxypentan-1-one;propan-2-one?
4-amino-1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]butan-1-one;N-[4-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-oxobutyl]prop-2-enamide;1-[4-[2-[2-amino-5-(4-chlorophenyl)-3-pyridinyl]ethynyl]phenyl]-5-(dimethylamino)-4-hydroxypentan-1-one;propan-2-one has a molecular weight of 1287.79 g/mol, XLogP of 12.79, 17 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]butan-1-one;N-[4-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-oxobutyl]prop-2-enamide;1-[4-[2-[2-amino-5-(4-chlorophenyl)-3-pyridinyl]ethynyl]phenyl]-5-(dimethylamino)-4-hydroxypentan-1-one;propan-2-one is sourced from PubChem (CID 158637469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).