1-[2-[2-[2-[2-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-2-formylphenyl]ethyl-methylamino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[7-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea

C57H74Cl4N8O8 — CID 170351581

About 1-[2-[2-[2-[2-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-2-formylphenyl]ethyl-methylamino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[7-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea

1-[2-[2-[2-[2-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-2-formylphenyl]ethyl-methylamino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[7-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea (PubChem CID 170351581) has the molecular formula C57H74Cl4N8O8 and a molecular weight of 1141.08 g/mol. Its IUPAC name is 1-[2-[2-[2-[2-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-2-formylphenyl]ethyl-methylamino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[7-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea.

Molecular Properties

• Compound Name: 1-[2-[2-[2-[2-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-2-formylphenyl]ethyl-methylamino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[7-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea
• PubChem CID: 170351581
• Molecular Formula: C57H74Cl4N8O8
• Molecular Weight: 1141.08 g/mol
• Exact Mass: 1138.44
• IUPAC Name: 1-[2-[2-[2-[2-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-2-formylphenyl]ethyl-methylamino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[7-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea
• SMILES: CN(CCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCN1CCc2ccc(C3CN(C)Cc4c(Cl)cc(Cl)cc43)cc2C1=O)CCc1ccc(C2CN(C)Cc3c(Cl)cc(Cl)cc32)cc1C=O
• InChI: InChI=1S/C57H74Cl4N8O8/c1-66(16-10-39-6-8-41(28-43(39)38-70)49-34-67(2)36-51-47(49)30-44(58)32-53(51)60)18-22-76-26-24-74-20-14-64-56(72)62-12-4-5-13-63-57(73)65-15-21-75-25-27-77-23-19-69-17-11-40-7-9-42(29-46(40)55(69)71)50-35-68(3)37-52-48(50)31-45(59)33-54(52)61/h6-9,28-33,38,49-50H,4-5,10-27,34-37H2,1-3H3,(H2,62,64,72)(H2,63,65,73)
• InChIKey: ILKZIXPJTRRQSW-UHFFFAOYSA-N
• XLogP: 7.89
• TPSA: 166.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 29
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1141.08
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[2-[2-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-2-formylphenyl]ethyl-methylamino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[7-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea?

The IUPAC name of 1-[2-[2-[2-[2-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-2-formylphenyl]ethyl-methylamino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[7-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea (CID 170351581) is 1-[2-[2-[2-[2-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-2-formylphenyl]ethyl-methylamino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[7-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea.

What is the SMILES notation for 1-[2-[2-[2-[2-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-2-formylphenyl]ethyl-methylamino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[7-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea?

The canonical SMILES for 1-[2-[2-[2-[2-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-2-formylphenyl]ethyl-methylamino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[7-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea is CN(CCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCN1CCc2ccc(C3CN(C)Cc4c(Cl)cc(Cl)cc43)cc2C1=O)CCc1ccc(C2CN(C)Cc3c(Cl)cc(Cl)cc32)cc1C=O.

What is the InChIKey of 1-[2-[2-[2-[2-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-2-formylphenyl]ethyl-methylamino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[7-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea?

The InChIKey is ILKZIXPJTRRQSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H74Cl4N8O8/c1-66(16-10-39-6-8-41(28-43(39)38-70)49-34-67(2)36-51-47(49)30-44(58)32-53(51)60)18-22-76-26-24-74-20-14-64-56(72)62-12-4-5-13-63-57(73)65-15-21-75-25-27-77-23-19-69-17-11-40-7-9-42(29-46(40)55(69)71)50-35-68(3)37-52-48(50)31-45(59)33-54(52)61/h6-9,28-33,38,49-50H,4-5,10-27,34-37H2,1-3H3,(H2,62,64,72)(H2,63,65,73).

What are the key properties of 1-[2-[2-[2-[2-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-2-formylphenyl]ethyl-methylamino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[7-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea?

1-[2-[2-[2-[2-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-2-formylphenyl]ethyl-methylamino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[7-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea has a molecular weight of 1141.08 g/mol, XLogP of 7.89, 29 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[2-[2-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-2-formylphenyl]ethyl-methylamino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[7-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea is sourced from PubChem (CID 170351581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).