1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-6-methylheptan-1-one;2-[4-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-oxobutyl]guanidine;N'-[4-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-oxobutyl]pyridine-4-carboximidamide

C74H67Cl3N12O3 — CID 158520387

IUPAC1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-6-methylheptan-1-one;2-[4-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-oxobutyl]guanidine;N'-[4-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-oxobutyl]pyridine-4-carboximidamide
SMILESCC(C)CCCCC(=O)c1ccc(C#Cc2c(N)ncc3ccc(Cl)cc23)cc1.N/C(=N\CCCC(=O)c1ccc(C#Cc2c(N)ncc3ccc(Cl)cc23)cc1)c1ccncc1.NC(N)=NCCCC(=O)c1ccc(C#Cc2c(N)ncc3ccc(Cl)cc23)cc1
InChIInChI=1S/C27H22ClN5O.C25H25ClN2O.C22H20ClN5O/c28-22-9-8-21-17-33-27(30)23(24(21)16-22)10-5-18-3-6-19(7-4-18)25(34)2-1-13-32-26(29)20-11-14-31-15-12-20;1-17(2)5-3-4-6-24(29)19-10-7-18(8-11-19)9-14-22-23-15-21(26)13-12-20(23)16-28-25(22)27;23-17-9-8-16-13-28-21(24)18(19(16)12-17)10-5-14-3-6-15(7-4-14)20(29)2-1-11-27-22(25)26/h3-4,6-9,11-12,14-17H,1-2,13H2,(H2,29,32)(H2,30,33);7-8,10-13,15-17H,3-6H2,1-2H3,(H2,27,28);3-4,6-9,12-13H,1-2,11H2,(H2,24,28)(H4,25,26,27)
InChIKeyHMDKXUHVITWQPN-UHFFFAOYSA-N
MW1278.79 g/mol
LogP14.01
Rot. Bonds17

About 1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-6-methylheptan-1-one;2-[4-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-oxobutyl]guanidine;N'-[4-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-oxobutyl]pyridine-4-carboximidamide

1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-6-methylheptan-1-one;2-[4-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-oxobutyl]guanidine;N'-[4-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-oxobutyl]pyridine-4-carboximidamide (PubChem CID 158520387) has the molecular formula C74H67Cl3N12O3 and a molecular weight of 1278.79 g/mol. Its IUPAC name is 1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-6-methylheptan-1-one;2-[4-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-oxobutyl]guanidine;N'-[4-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-oxobutyl]pyridine-4-carboximidamide.

Molecular Properties

Compound Name1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-6-methylheptan-1-one;2-[4-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-oxobutyl]guanidine;N'-[4-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-oxobutyl]pyridine-4-carboximidamide
PubChem CID158520387
Molecular FormulaC74H67Cl3N12O3
Molecular Weight1278.79 g/mol
Exact Mass1276.45
IUPAC Name1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-6-methylheptan-1-one;2-[4-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-oxobutyl]guanidine;N'-[4-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-oxobutyl]pyridine-4-carboximidamide
SMILESCC(C)CCCCC(=O)c1ccc(C#Cc2c(N)ncc3ccc(Cl)cc23)cc1.N/C(=N\CCCC(=O)c1ccc(C#Cc2c(N)ncc3ccc(Cl)cc23)cc1)c1ccncc1.NC(N)=NCCCC(=O)c1ccc(C#Cc2c(N)ncc3ccc(Cl)cc23)cc1
InChIInChI=1S/C27H22ClN5O.C25H25ClN2O.C22H20ClN5O/c28-22-9-8-21-17-33-27(30)23(24(21)16-22)10-5-18-3-6-19(7-4-18)25(34)2-1-13-32-26(29)20-11-14-31-15-12-20;1-17(2)5-3-4-6-24(29)19-10-7-18(8-11-19)9-14-22-23-15-21(26)13-12-20(23)16-28-25(22)27;23-17-9-8-16-13-28-21(24)18(19(16)12-17)10-5-14-3-6-15(7-4-14)20(29)2-1-11-27-22(25)26/h3-4,6-9,11-12,14-17H,1-2,13H2,(H2,29,32)(H2,30,33);7-8,10-13,15-17H,3-6H2,1-2H3,(H2,27,28);3-4,6-9,12-13H,1-2,11H2,(H2,24,28)(H4,25,26,27)
InChIKeyHMDKXUHVITWQPN-UHFFFAOYSA-N
XLogP14.01
TPSA283.61 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms92
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001278.79
LogP ≤ 514.01
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-6-methylheptan-1-one;2-[4-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-oxobutyl]guanidine;N'-[4-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-oxobutyl]pyridine-4-carboximidamide 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]-6-methylheptan-1-one;2-[4-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-oxobutyl]guanidine;N'-[4-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-oxobutyl]pyridine-4-carboximidamide?
The IUPAC name of 1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-6-methylheptan-1-one;2-[4-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-oxobutyl]guanidine;N'-[4-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-oxobutyl]pyridine-4-carboximidamide (CID 158520387) is 1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-6-methylheptan-1-one;2-[4-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-oxobutyl]guanidine;N'-[4-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-oxobutyl]pyridine-4-carboximidamide.
What is the SMILES notation for 1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-6-methylheptan-1-one;2-[4-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-oxobutyl]guanidine;N'-[4-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-oxobutyl]pyridine-4-carboximidamide?
The canonical SMILES for 1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-6-methylheptan-1-one;2-[4-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-oxobutyl]guanidine;N'-[4-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-oxobutyl]pyridine-4-carboximidamide is CC(C)CCCCC(=O)c1ccc(C#Cc2c(N)ncc3ccc(Cl)cc23)cc1.N/C(=N\CCCC(=O)c1ccc(C#Cc2c(N)ncc3ccc(Cl)cc23)cc1)c1ccncc1.NC(N)=NCCCC(=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]-6-methylheptan-1-one;2-[4-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-oxobutyl]guanidine;N'-[4-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-oxobutyl]pyridine-4-carboximidamide?
The InChIKey is HMDKXUHVITWQPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClN5O.C25H25ClN2O.C22H20ClN5O/c28-22-9-8-21-17-33-27(30)23(24(21)16-22)10-5-18-3-6-19(7-4-18)25(34)2-1-13-32-26(29)20-11-14-31-15-12-20;1-17(2)5-3-4-6-24(29)19-10-7-18(8-11-19)9-14-22-23-15-21(26)13-12-20(23)16-28-25(22)27;23-17-9-8-16-13-28-21(24)18(19(16)12-17)10-5-14-3-6-15(7-4-14)20(29)2-1-11-27-22(25)26/h3-4,6-9,11-12,14-17H,1-2,13H2,(H2,29,32)(H2,30,33);7-8,10-13,15-17H,3-6H2,1-2H3,(H2,27,28);3-4,6-9,12-13H,1-2,11H2,(H2,24,28)(H4,25,26,27).
What are the key properties of 1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-6-methylheptan-1-one;2-[4-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-oxobutyl]guanidine;N'-[4-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-oxobutyl]pyridine-4-carboximidamide?
1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-6-methylheptan-1-one;2-[4-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-oxobutyl]guanidine;N'-[4-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-oxobutyl]pyridine-4-carboximidamide has a molecular weight of 1278.79 g/mol, XLogP of 14.01, 17 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-6-methylheptan-1-one;2-[4-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-oxobutyl]guanidine;N'-[4-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-oxobutyl]pyridine-4-carboximidamide is sourced from PubChem (CID 158520387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).