1-[9-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-4-methylphenyl]sulfonylamino]ethoxy]ethoxy]-6-oxononyl]-3-[2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-4-methylphenyl]sulfonylpropoxy]ethoxy]ethyl]urea

C55H73Cl4N5O10S2 — CID 159968062

About 1-[9-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-4-methylphenyl]sulfonylamino]ethoxy]ethoxy]-6-oxononyl]-3-[2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-4-methylphenyl]sulfonylpropoxy]ethoxy]ethyl]urea

1-[9-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-4-methylphenyl]sulfonylamino]ethoxy]ethoxy]-6-oxononyl]-3-[2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-4-methylphenyl]sulfonylpropoxy]ethoxy]ethyl]urea (PubChem CID 159968062) has the molecular formula C55H73Cl4N5O10S2 and a molecular weight of 1170.16 g/mol. Its IUPAC name is 1-[9-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-4-methylphenyl]sulfonylamino]ethoxy]ethoxy]-6-oxononyl]-3-[2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-4-methylphenyl]sulfonylpropoxy]ethoxy]ethyl]urea.

Molecular Properties

• Compound Name: 1-[9-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-4-methylphenyl]sulfonylamino]ethoxy]ethoxy]-6-oxononyl]-3-[2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-4-methylphenyl]sulfonylpropoxy]ethoxy]ethyl]urea
• PubChem CID: 159968062
• Molecular Formula: C55H73Cl4N5O10S2
• Molecular Weight: 1170.16 g/mol
• Exact Mass: 1167.36
• IUPAC Name: 1-[9-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-4-methylphenyl]sulfonylamino]ethoxy]ethoxy]-6-oxononyl]-3-[2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-4-methylphenyl]sulfonylpropoxy]ethoxy]ethyl]urea
• SMILES: Cc1ccc(S(=O)(=O)CCCOCCOCCNC(=O)NCCCCCC(=O)CCCOCCOCCNS(=O)(=O)c2ccc(C)c(C3CN(C)Cc4c(Cl)cc(Cl)cc43)c2)cc1C1CN(C)Cc2c(Cl)cc(Cl)cc21
• InChI: InChI=1S/C55H73Cl4N5O10S2/c1-38-12-14-43(32-45(38)49-34-63(3)36-51-47(49)28-40(56)30-53(51)58)75(67,68)27-9-20-72-24-25-73-21-17-61-55(66)60-16-7-5-6-10-42(65)11-8-19-71-23-26-74-22-18-62-76(69,70)44-15-13-39(2)46(33-44)50-35-64(4)37-52-48(50)29-41(57)31-54(52)59/h12-15,28-33,49-50,62H,5-11,16-27,34-37H2,1-4H3,(H2,60,61,66)
• InChIKey: OEEOQRMPEPXFJQ-UHFFFAOYSA-N
• XLogP: 9.49
• TPSA: 181.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 31
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1170.16
LogP ≤ 5	9.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[9-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-4-methylphenyl]sulfonylamino]ethoxy]ethoxy]-6-oxononyl]-3-[2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-4-methylphenyl]sulfonylpropoxy]ethoxy]ethyl]urea?

The IUPAC name of 1-[9-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-4-methylphenyl]sulfonylamino]ethoxy]ethoxy]-6-oxononyl]-3-[2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-4-methylphenyl]sulfonylpropoxy]ethoxy]ethyl]urea (CID 159968062) is 1-[9-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-4-methylphenyl]sulfonylamino]ethoxy]ethoxy]-6-oxononyl]-3-[2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-4-methylphenyl]sulfonylpropoxy]ethoxy]ethyl]urea.

What is the SMILES notation for 1-[9-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-4-methylphenyl]sulfonylamino]ethoxy]ethoxy]-6-oxononyl]-3-[2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-4-methylphenyl]sulfonylpropoxy]ethoxy]ethyl]urea?

The canonical SMILES for 1-[9-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-4-methylphenyl]sulfonylamino]ethoxy]ethoxy]-6-oxononyl]-3-[2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-4-methylphenyl]sulfonylpropoxy]ethoxy]ethyl]urea is Cc1ccc(S(=O)(=O)CCCOCCOCCNC(=O)NCCCCCC(=O)CCCOCCOCCNS(=O)(=O)c2ccc(C)c(C3CN(C)Cc4c(Cl)cc(Cl)cc43)c2)cc1C1CN(C)Cc2c(Cl)cc(Cl)cc21.

What is the InChIKey of 1-[9-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-4-methylphenyl]sulfonylamino]ethoxy]ethoxy]-6-oxononyl]-3-[2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-4-methylphenyl]sulfonylpropoxy]ethoxy]ethyl]urea?

The InChIKey is OEEOQRMPEPXFJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H73Cl4N5O10S2/c1-38-12-14-43(32-45(38)49-34-63(3)36-51-47(49)28-40(56)30-53(51)58)75(67,68)27-9-20-72-24-25-73-21-17-61-55(66)60-16-7-5-6-10-42(65)11-8-19-71-23-26-74-22-18-62-76(69,70)44-15-13-39(2)46(33-44)50-35-64(4)37-52-48(50)29-41(57)31-54(52)59/h12-15,28-33,49-50,62H,5-11,16-27,34-37H2,1-4H3,(H2,60,61,66).

What are the key properties of 1-[9-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-4-methylphenyl]sulfonylamino]ethoxy]ethoxy]-6-oxononyl]-3-[2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-4-methylphenyl]sulfonylpropoxy]ethoxy]ethyl]urea?

1-[9-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-4-methylphenyl]sulfonylamino]ethoxy]ethoxy]-6-oxononyl]-3-[2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-4-methylphenyl]sulfonylpropoxy]ethoxy]ethyl]urea has a molecular weight of 1170.16 g/mol, XLogP of 9.49, 31 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[9-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-4-methylphenyl]sulfonylamino]ethoxy]ethoxy]-6-oxononyl]-3-[2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-4-methylphenyl]sulfonylpropoxy]ethoxy]ethyl]urea is sourced from PubChem (CID 159968062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).