N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(dimethylamino)propyl]-2-[2-(dimethylsulfamoyl)-3-(4-methylpiperazin-1-yl)phenoxy]acetamide

C29H44N6O4S — CID 123572260

About N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(dimethylamino)propyl]-2-[2-(dimethylsulfamoyl)-3-(4-methylpiperazin-1-yl)phenoxy]acetamide

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(dimethylamino)propyl]-2-[2-(dimethylsulfamoyl)-3-(4-methylpiperazin-1-yl)phenoxy]acetamide (PubChem CID 123572260) has the molecular formula C29H44N6O4S and a molecular weight of 572.78 g/mol. Its IUPAC name is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(dimethylamino)propyl]-2-[2-(dimethylsulfamoyl)-3-(4-methylpiperazin-1-yl)phenoxy]acetamide.

Molecular Properties

• Compound Name: N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(dimethylamino)propyl]-2-[2-(dimethylsulfamoyl)-3-(4-methylpiperazin-1-yl)phenoxy]acetamide
• PubChem CID: 123572260
• Molecular Formula: C29H44N6O4S
• Molecular Weight: 572.78 g/mol
• Exact Mass: 572.31
• IUPAC Name: N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(dimethylamino)propyl]-2-[2-(dimethylsulfamoyl)-3-(4-methylpiperazin-1-yl)phenoxy]acetamide
• SMILES: CN1CCN(c2cccc(OCC(=O)NCC(CN3CCc4ccccc4C3)N(C)C)c2S(=O)(=O)N(C)C)CC1
• InChI: InChI=1S/C29H44N6O4S/c1-31(2)25(21-34-14-13-23-9-6-7-10-24(23)20-34)19-30-28(36)22-39-27-12-8-11-26(29(27)40(37,38)32(3)4)35-17-15-33(5)16-18-35/h6-12,25H,13-22H2,1-5H3,(H,30,36)
• InChIKey: OIWBCEDWJOYNAX-UHFFFAOYSA-N
• XLogP: 1.17
• TPSA: 88.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.78
LogP ≤ 5	1.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(dimethylamino)propyl]-2-[2-(dimethylsulfamoyl)-3-(4-methylpiperazin-1-yl)phenoxy]acetamide?

The IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(dimethylamino)propyl]-2-[2-(dimethylsulfamoyl)-3-(4-methylpiperazin-1-yl)phenoxy]acetamide (CID 123572260) is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(dimethylamino)propyl]-2-[2-(dimethylsulfamoyl)-3-(4-methylpiperazin-1-yl)phenoxy]acetamide.

What is the SMILES notation for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(dimethylamino)propyl]-2-[2-(dimethylsulfamoyl)-3-(4-methylpiperazin-1-yl)phenoxy]acetamide?

The canonical SMILES for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(dimethylamino)propyl]-2-[2-(dimethylsulfamoyl)-3-(4-methylpiperazin-1-yl)phenoxy]acetamide is CN1CCN(c2cccc(OCC(=O)NCC(CN3CCc4ccccc4C3)N(C)C)c2S(=O)(=O)N(C)C)CC1.

What is the InChIKey of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(dimethylamino)propyl]-2-[2-(dimethylsulfamoyl)-3-(4-methylpiperazin-1-yl)phenoxy]acetamide?

The InChIKey is OIWBCEDWJOYNAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44N6O4S/c1-31(2)25(21-34-14-13-23-9-6-7-10-24(23)20-34)19-30-28(36)22-39-27-12-8-11-26(29(27)40(37,38)32(3)4)35-17-15-33(5)16-18-35/h6-12,25H,13-22H2,1-5H3,(H,30,36).

What are the key properties of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(dimethylamino)propyl]-2-[2-(dimethylsulfamoyl)-3-(4-methylpiperazin-1-yl)phenoxy]acetamide?

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(dimethylamino)propyl]-2-[2-(dimethylsulfamoyl)-3-(4-methylpiperazin-1-yl)phenoxy]acetamide has a molecular weight of 572.78 g/mol, XLogP of 1.17, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(dimethylamino)propyl]-2-[2-(dimethylsulfamoyl)-3-(4-methylpiperazin-1-yl)phenoxy]acetamide is sourced from PubChem (CID 123572260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).