1-[3-[4-[2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethoxy]butanoyl]phenyl]-4-ethoxybutan-1-one

C39H49Cl2NO8S — CID 159224222

About 1-[3-[4-[2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethoxy]butanoyl]phenyl]-4-ethoxybutan-1-one

1-[3-[4-[2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethoxy]butanoyl]phenyl]-4-ethoxybutan-1-one (PubChem CID 159224222) has the molecular formula C39H49Cl2NO8S and a molecular weight of 762.79 g/mol. Its IUPAC name is 1-[3-[4-[2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethoxy]butanoyl]phenyl]-4-ethoxybutan-1-one.

Molecular Properties

• Compound Name: 1-[3-[4-[2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethoxy]butanoyl]phenyl]-4-ethoxybutan-1-one
• PubChem CID: 159224222
• Molecular Formula: C39H49Cl2NO8S
• Molecular Weight: 762.79 g/mol
• Exact Mass: 761.26
• IUPAC Name: 1-[3-[4-[2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethoxy]butanoyl]phenyl]-4-ethoxybutan-1-one
• SMILES: CCOCCCC(=O)c1cccc(C(=O)CCCOCCOCCOCCCS(=O)(=O)c2cccc(C3CN(C)Cc4c(Cl)cc(Cl)cc43)c2)c1
• InChI: InChI=1S/C39H49Cl2NO8S/c1-3-47-15-6-13-38(43)30-10-4-11-31(23-30)39(44)14-7-16-48-18-20-50-21-19-49-17-8-22-51(45,46)33-12-5-9-29(24-33)35-27-42(2)28-36-34(35)25-32(40)26-37(36)41/h4-5,9-12,23-26,35H,3,6-8,13-22,27-28H2,1-2H3
• InChIKey: WBIHSZDFHTXUNC-UHFFFAOYSA-N
• XLogP: 7.45
• TPSA: 108.44 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 23
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.79
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethoxy]butanoyl]phenyl]-4-ethoxybutan-1-one?

The IUPAC name of 1-[3-[4-[2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethoxy]butanoyl]phenyl]-4-ethoxybutan-1-one (CID 159224222) is 1-[3-[4-[2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethoxy]butanoyl]phenyl]-4-ethoxybutan-1-one.

What is the SMILES notation for 1-[3-[4-[2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethoxy]butanoyl]phenyl]-4-ethoxybutan-1-one?

The canonical SMILES for 1-[3-[4-[2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethoxy]butanoyl]phenyl]-4-ethoxybutan-1-one is CCOCCCC(=O)c1cccc(C(=O)CCCOCCOCCOCCCS(=O)(=O)c2cccc(C3CN(C)Cc4c(Cl)cc(Cl)cc43)c2)c1.

What is the InChIKey of 1-[3-[4-[2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethoxy]butanoyl]phenyl]-4-ethoxybutan-1-one?

The InChIKey is WBIHSZDFHTXUNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H49Cl2NO8S/c1-3-47-15-6-13-38(43)30-10-4-11-31(23-30)39(44)14-7-16-48-18-20-50-21-19-49-17-8-22-51(45,46)33-12-5-9-29(24-33)35-27-42(2)28-36-34(35)25-32(40)26-37(36)41/h4-5,9-12,23-26,35H,3,6-8,13-22,27-28H2,1-2H3.

What are the key properties of 1-[3-[4-[2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethoxy]butanoyl]phenyl]-4-ethoxybutan-1-one?

1-[3-[4-[2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethoxy]butanoyl]phenyl]-4-ethoxybutan-1-one has a molecular weight of 762.79 g/mol, XLogP of 7.45, 23 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-[2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethoxy]butanoyl]phenyl]-4-ethoxybutan-1-one is sourced from PubChem (CID 159224222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).