3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3,5-dichloro-4-[2-(dimethylamino)ethoxy]phenyl]-4-methylbenzamide;6-chloro-4-iodoisoquinolin-3-amine;N-[3,5-dichloro-4-[2-(dimethylamino)ethoxy]phenyl]-3-ethynyl-4-methylbenzamide

C58H51Cl6IN8O4 — CID 157276671

About 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3,5-dichloro-4-[2-(dimethylamino)ethoxy]phenyl]-4-methylbenzamide;6-chloro-4-iodoisoquinolin-3-amine;N-[3,5-dichloro-4-[2-(dimethylamino)ethoxy]phenyl]-3-ethynyl-4-methylbenzamide

3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3,5-dichloro-4-[2-(dimethylamino)ethoxy]phenyl]-4-methylbenzamide;6-chloro-4-iodoisoquinolin-3-amine;N-[3,5-dichloro-4-[2-(dimethylamino)ethoxy]phenyl]-3-ethynyl-4-methylbenzamide (PubChem CID 157276671) has the molecular formula C58H51Cl6IN8O4 and a molecular weight of 1263.72 g/mol. Its IUPAC name is 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3,5-dichloro-4-[2-(dimethylamino)ethoxy]phenyl]-4-methylbenzamide;6-chloro-4-iodoisoquinolin-3-amine;N-[3,5-dichloro-4-[2-(dimethylamino)ethoxy]phenyl]-3-ethynyl-4-methylbenzamide.

Molecular Properties

• Compound Name: 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3,5-dichloro-4-[2-(dimethylamino)ethoxy]phenyl]-4-methylbenzamide;6-chloro-4-iodoisoquinolin-3-amine;N-[3,5-dichloro-4-[2-(dimethylamino)ethoxy]phenyl]-3-ethynyl-4-methylbenzamide
• PubChem CID: 157276671
• Molecular Formula: C58H51Cl6IN8O4
• Molecular Weight: 1263.72 g/mol
• Exact Mass: 1260.12
• IUPAC Name: 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3,5-dichloro-4-[2-(dimethylamino)ethoxy]phenyl]-4-methylbenzamide;6-chloro-4-iodoisoquinolin-3-amine;N-[3,5-dichloro-4-[2-(dimethylamino)ethoxy]phenyl]-3-ethynyl-4-methylbenzamide
• SMILES: C#Cc1cc(C(=O)Nc2cc(Cl)c(OCCN(C)C)c(Cl)c2)ccc1C.Cc1ccc(C(=O)Nc2cc(Cl)c(OCCN(C)C)c(Cl)c2)cc1C#Cc1c(N)ncc2ccc(Cl)cc12.Nc1ncc2ccc(Cl)cc2c1I
• InChI: InChI=1S/C29H25Cl3N4O2.C20H20Cl2N2O2.C9H6ClIN2/c1-17-4-5-19(29(37)35-22-14-25(31)27(26(32)15-22)38-11-10-36(2)3)12-18(17)7-9-23-24-13-21(30)8-6-20(24)16-34-28(23)33;1-5-14-10-15(7-6-13(14)2)20(25)23-16-11-17(21)19(18(22)12-16)26-9-8-24(3)4;10-6-2-1-5-4-13-9(12)8(11)7(5)3-6/h4-6,8,12-16H,10-11H2,1-3H3,(H2,33,34)(H,35,37);1,6-7,10-12H,8-9H2,2-4H3,(H,23,25);1-4H,(H2,12,13)
• InChIKey: AZEMQHHXMGKXIH-UHFFFAOYSA-N
• XLogP: 14.23
• TPSA: 160.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1263.72
LogP ≤ 5	14.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3,5-dichloro-4-[2-(dimethylamino)ethoxy]phenyl]-4-methylbenzamide;6-chloro-4-iodoisoquinolin-3-amine;N-[3,5-dichloro-4-[2-(dimethylamino)ethoxy]phenyl]-3-ethynyl-4-methylbenzamide?

The IUPAC name of 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3,5-dichloro-4-[2-(dimethylamino)ethoxy]phenyl]-4-methylbenzamide;6-chloro-4-iodoisoquinolin-3-amine;N-[3,5-dichloro-4-[2-(dimethylamino)ethoxy]phenyl]-3-ethynyl-4-methylbenzamide (CID 157276671) is 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3,5-dichloro-4-[2-(dimethylamino)ethoxy]phenyl]-4-methylbenzamide;6-chloro-4-iodoisoquinolin-3-amine;N-[3,5-dichloro-4-[2-(dimethylamino)ethoxy]phenyl]-3-ethynyl-4-methylbenzamide.

What is the SMILES notation for 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3,5-dichloro-4-[2-(dimethylamino)ethoxy]phenyl]-4-methylbenzamide;6-chloro-4-iodoisoquinolin-3-amine;N-[3,5-dichloro-4-[2-(dimethylamino)ethoxy]phenyl]-3-ethynyl-4-methylbenzamide?

The canonical SMILES for 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3,5-dichloro-4-[2-(dimethylamino)ethoxy]phenyl]-4-methylbenzamide;6-chloro-4-iodoisoquinolin-3-amine;N-[3,5-dichloro-4-[2-(dimethylamino)ethoxy]phenyl]-3-ethynyl-4-methylbenzamide is C#Cc1cc(C(=O)Nc2cc(Cl)c(OCCN(C)C)c(Cl)c2)ccc1C.Cc1ccc(C(=O)Nc2cc(Cl)c(OCCN(C)C)c(Cl)c2)cc1C#Cc1c(N)ncc2ccc(Cl)cc12.Nc1ncc2ccc(Cl)cc2c1I.

What is the InChIKey of 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3,5-dichloro-4-[2-(dimethylamino)ethoxy]phenyl]-4-methylbenzamide;6-chloro-4-iodoisoquinolin-3-amine;N-[3,5-dichloro-4-[2-(dimethylamino)ethoxy]phenyl]-3-ethynyl-4-methylbenzamide?

The InChIKey is AZEMQHHXMGKXIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25Cl3N4O2.C20H20Cl2N2O2.C9H6ClIN2/c1-17-4-5-19(29(37)35-22-14-25(31)27(26(32)15-22)38-11-10-36(2)3)12-18(17)7-9-23-24-13-21(30)8-6-20(24)16-34-28(23)33;1-5-14-10-15(7-6-13(14)2)20(25)23-16-11-17(21)19(18(22)12-16)26-9-8-24(3)4;10-6-2-1-5-4-13-9(12)8(11)7(5)3-6/h4-6,8,12-16H,10-11H2,1-3H3,(H2,33,34)(H,35,37);1,6-7,10-12H,8-9H2,2-4H3,(H,23,25);1-4H,(H2,12,13).

What are the key properties of 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3,5-dichloro-4-[2-(dimethylamino)ethoxy]phenyl]-4-methylbenzamide;6-chloro-4-iodoisoquinolin-3-amine;N-[3,5-dichloro-4-[2-(dimethylamino)ethoxy]phenyl]-3-ethynyl-4-methylbenzamide?

3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3,5-dichloro-4-[2-(dimethylamino)ethoxy]phenyl]-4-methylbenzamide;6-chloro-4-iodoisoquinolin-3-amine;N-[3,5-dichloro-4-[2-(dimethylamino)ethoxy]phenyl]-3-ethynyl-4-methylbenzamide has a molecular weight of 1263.72 g/mol, XLogP of 14.23, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3,5-dichloro-4-[2-(dimethylamino)ethoxy]phenyl]-4-methylbenzamide;6-chloro-4-iodoisoquinolin-3-amine;N-[3,5-dichloro-4-[2-(dimethylamino)ethoxy]phenyl]-3-ethynyl-4-methylbenzamide is sourced from PubChem (CID 157276671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).