1-N-[2-[2-[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-4-N-[2-[2-[2-[[4-(6,8-dichloro-2-methyl-3,5-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]benzene-1,4-dicarboxamide

C52H60Cl4N6O10S2 — CID 163479680

About 1-N-[2-[2-[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-4-N-[2-[2-[2-[[4-(6,8-dichloro-2-methyl-3,5-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]benzene-1,4-dicarboxamide

1-N-[2-[2-[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-4-N-[2-[2-[2-[[4-(6,8-dichloro-2-methyl-3,5-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]benzene-1,4-dicarboxamide (PubChem CID 163479680) has the molecular formula C52H60Cl4N6O10S2 and a molecular weight of 1135.03 g/mol. Its IUPAC name is 1-N-[2-[2-[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-4-N-[2-[2-[2-[[4-(6,8-dichloro-2-methyl-3,5-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]benzene-1,4-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[2-[2-[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-4-N-[2-[2-[2-[[4-(6,8-dichloro-2-methyl-3,5-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]benzene-1,4-dicarboxamide
• PubChem CID: 163479680
• Molecular Formula: C52H60Cl4N6O10S2
• Molecular Weight: 1135.03 g/mol
• Exact Mass: 1132.26
• IUPAC Name: 1-N-[2-[2-[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-4-N-[2-[2-[2-[[4-(6,8-dichloro-2-methyl-3,5-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]benzene-1,4-dicarboxamide
• SMILES: CN1CC2=C(Cl)C=C(Cl)CC2=C(c2ccc(S(=O)(=O)NCCOCCOCCNC(=O)c3ccc(C(=O)NCCOCCOCCNS(=O)(=O)c4ccc(C5CN(C)Cc6c(Cl)cc(Cl)cc65)cc4)cc3)cc2)C1
• InChI: InChI=1S/C52H60Cl4N6O10S2/c1-61-31-45(43-27-39(53)29-49(55)47(43)33-61)35-7-11-41(12-8-35)73(65,66)59-17-21-71-25-23-69-19-15-57-51(63)37-3-5-38(6-4-37)52(64)58-16-20-70-24-26-72-22-18-60-74(67,68)42-13-9-36(10-14-42)46-32-62(2)34-48-44(46)28-40(54)30-50(48)56/h3-14,27,29-30,45,59-60H,15-26,28,31-34H2,1-2H3,(H,57,63)(H,58,64)
• InChIKey: CDLQTBVONLNTIB-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 193.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 26
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1135.03
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	4
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-N-[2-[2-[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-4-N-[2-[2-[2-[[4-(6,8-dichloro-2-methyl-3,5-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]benzene-1,4-dicarboxamide?

The IUPAC name of 1-N-[2-[2-[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-4-N-[2-[2-[2-[[4-(6,8-dichloro-2-methyl-3,5-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]benzene-1,4-dicarboxamide (CID 163479680) is 1-N-[2-[2-[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-4-N-[2-[2-[2-[[4-(6,8-dichloro-2-methyl-3,5-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]benzene-1,4-dicarboxamide.

What is the SMILES notation for 1-N-[2-[2-[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-4-N-[2-[2-[2-[[4-(6,8-dichloro-2-methyl-3,5-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]benzene-1,4-dicarboxamide?

The canonical SMILES for 1-N-[2-[2-[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-4-N-[2-[2-[2-[[4-(6,8-dichloro-2-methyl-3,5-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]benzene-1,4-dicarboxamide is CN1CC2=C(Cl)C=C(Cl)CC2=C(c2ccc(S(=O)(=O)NCCOCCOCCNC(=O)c3ccc(C(=O)NCCOCCOCCNS(=O)(=O)c4ccc(C5CN(C)Cc6c(Cl)cc(Cl)cc65)cc4)cc3)cc2)C1.

What is the InChIKey of 1-N-[2-[2-[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-4-N-[2-[2-[2-[[4-(6,8-dichloro-2-methyl-3,5-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]benzene-1,4-dicarboxamide?

The InChIKey is CDLQTBVONLNTIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H60Cl4N6O10S2/c1-61-31-45(43-27-39(53)29-49(55)47(43)33-61)35-7-11-41(12-8-35)73(65,66)59-17-21-71-25-23-69-19-15-57-51(63)37-3-5-38(6-4-37)52(64)58-16-20-70-24-26-72-22-18-60-74(67,68)42-13-9-36(10-14-42)46-32-62(2)34-48-44(46)28-40(54)30-50(48)56/h3-14,27,29-30,45,59-60H,15-26,28,31-34H2,1-2H3,(H,57,63)(H,58,64).

What are the key properties of 1-N-[2-[2-[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-4-N-[2-[2-[2-[[4-(6,8-dichloro-2-methyl-3,5-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]benzene-1,4-dicarboxamide?

1-N-[2-[2-[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-4-N-[2-[2-[2-[[4-(6,8-dichloro-2-methyl-3,5-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]benzene-1,4-dicarboxamide has a molecular weight of 1135.03 g/mol, XLogP of 6.77, 26 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[2-[2-[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-4-N-[2-[2-[2-[[4-(6,8-dichloro-2-methyl-3,5-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 163479680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).