7-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]-N-[2-[2-[3-(4-methylphenyl)sulfonylpropoxy]ethoxy]ethyl]-4-oxoheptanamide

C41H55Cl2N3O10S2 — CID 161388595

About 7-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]-N-[2-[2-[3-(4-methylphenyl)sulfonylpropoxy]ethoxy]ethyl]-4-oxoheptanamide

7-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]-N-[2-[2-[3-(4-methylphenyl)sulfonylpropoxy]ethoxy]ethyl]-4-oxoheptanamide (PubChem CID 161388595) has the molecular formula C41H55Cl2N3O10S2 and a molecular weight of 884.94 g/mol. Its IUPAC name is 7-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]-N-[2-[2-[3-(4-methylphenyl)sulfonylpropoxy]ethoxy]ethyl]-4-oxoheptanamide.

Molecular Properties

• Compound Name: 7-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]-N-[2-[2-[3-(4-methylphenyl)sulfonylpropoxy]ethoxy]ethyl]-4-oxoheptanamide
• PubChem CID: 161388595
• Molecular Formula: C41H55Cl2N3O10S2
• Molecular Weight: 884.94 g/mol
• Exact Mass: 883.27
• IUPAC Name: 7-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]-N-[2-[2-[3-(4-methylphenyl)sulfonylpropoxy]ethoxy]ethyl]-4-oxoheptanamide
• SMILES: Cc1ccc(S(=O)(=O)CCCOCCOCCNC(=O)CCC(=O)CCCOCCOCCNS(=O)(=O)c2cccc(C3CN(C)Cc4c(Cl)cc(Cl)cc43)c2)cc1
• InChI: InChI=1S/C41H55Cl2N3O10S2/c1-31-9-12-35(13-10-31)57(49,50)25-5-18-54-22-23-55-19-15-44-41(48)14-11-34(47)7-4-17-53-21-24-56-20-16-45-58(51,52)36-8-3-6-32(26-36)38-29-46(2)30-39-37(38)27-33(42)28-40(39)43/h3,6,8-10,12-13,26-28,38,45H,4-5,7,11,14-25,29-30H2,1-2H3,(H,44,48)
• InChIKey: WOCFSDPAPJVQKL-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 166.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 27
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	884.94
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]-N-[2-[2-[3-(4-methylphenyl)sulfonylpropoxy]ethoxy]ethyl]-4-oxoheptanamide?

The IUPAC name of 7-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]-N-[2-[2-[3-(4-methylphenyl)sulfonylpropoxy]ethoxy]ethyl]-4-oxoheptanamide (CID 161388595) is 7-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]-N-[2-[2-[3-(4-methylphenyl)sulfonylpropoxy]ethoxy]ethyl]-4-oxoheptanamide.

What is the SMILES notation for 7-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]-N-[2-[2-[3-(4-methylphenyl)sulfonylpropoxy]ethoxy]ethyl]-4-oxoheptanamide?

The canonical SMILES for 7-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]-N-[2-[2-[3-(4-methylphenyl)sulfonylpropoxy]ethoxy]ethyl]-4-oxoheptanamide is Cc1ccc(S(=O)(=O)CCCOCCOCCNC(=O)CCC(=O)CCCOCCOCCNS(=O)(=O)c2cccc(C3CN(C)Cc4c(Cl)cc(Cl)cc43)c2)cc1.

What is the InChIKey of 7-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]-N-[2-[2-[3-(4-methylphenyl)sulfonylpropoxy]ethoxy]ethyl]-4-oxoheptanamide?

The InChIKey is WOCFSDPAPJVQKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H55Cl2N3O10S2/c1-31-9-12-35(13-10-31)57(49,50)25-5-18-54-22-23-55-19-15-44-41(48)14-11-34(47)7-4-17-53-21-24-56-20-16-45-58(51,52)36-8-3-6-32(26-36)38-29-46(2)30-39-37(38)27-33(42)28-40(39)43/h3,6,8-10,12-13,26-28,38,45H,4-5,7,11,14-25,29-30H2,1-2H3,(H,44,48).

What are the key properties of 7-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]-N-[2-[2-[3-(4-methylphenyl)sulfonylpropoxy]ethoxy]ethyl]-4-oxoheptanamide?

7-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]-N-[2-[2-[3-(4-methylphenyl)sulfonylpropoxy]ethoxy]ethyl]-4-oxoheptanamide has a molecular weight of 884.94 g/mol, XLogP of 5.33, 27 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]-N-[2-[2-[3-(4-methylphenyl)sulfonylpropoxy]ethoxy]ethyl]-4-oxoheptanamide is sourced from PubChem (CID 161388595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).