3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-[2-[2-[2-[2-[[6-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethoxy]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethyl]benzenesulfonamide

C53H65Cl4N5O12S2 — CID 89095473

IUPAC3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-[2-[2-[2-[2-[[6-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethoxy]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethyl]benzenesulfonamide
SMILESCN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(S(=O)(=O)NCCOCCOCCOCCOc3cccc(OCCOCCOCCOCCNS(=O)(=O)c4cccc(C5CN(C)Cc6c(Cl)cc(Cl)cc65)c4)n3)c2)C1
InChIInChI=1S/C53H65Cl4N5O12S2/c1-61-34-46(44-30-40(54)32-50(56)48(44)36-61)38-6-3-8-42(28-38)75(63,64)58-12-14-67-16-18-69-20-22-71-24-26-73-52-10-5-11-53(60-52)74-27-25-72-23-21-70-19-17-68-15-13-59-76(65,66)43-9-4-7-39(29-43)47-35-62(2)37-49-45(47)31-41(55)33-51(49)57/h3-11,28-33,46-47,58-59H,12-27,34-37H2,1-2H3
InChIKeyRJFODWZVIUXJHB-UHFFFAOYSA-N
MW1170.07 g/mol
LogP7.66
Rot. Bonds32

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

3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-[2-[2-[2-[2-[[6-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethoxy]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethyl]benzenesulfonamide (PubChem CID 89095473) has the molecular formula C53H65Cl4N5O12S2 and a molecular weight of 1170.07 g/mol. Its IUPAC name is 3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-[2-[2-[2-[2-[[6-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethoxy]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-[2-[2-[2-[2-[[6-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethoxy]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethyl]benzenesulfonamide
PubChem CID89095473
Molecular FormulaC53H65Cl4N5O12S2
Molecular Weight1170.07 g/mol
Exact Mass1167.28
IUPAC Name3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-[2-[2-[2-[2-[[6-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethoxy]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethyl]benzenesulfonamide
SMILESCN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(S(=O)(=O)NCCOCCOCCOCCOc3cccc(OCCOCCOCCOCCNS(=O)(=O)c4cccc(C5CN(C)Cc6c(Cl)cc(Cl)cc65)c4)n3)c2)C1
InChIInChI=1S/C53H65Cl4N5O12S2/c1-61-34-46(44-30-40(54)32-50(56)48(44)36-61)38-6-3-8-42(28-38)75(63,64)58-12-14-67-16-18-69-20-22-71-24-26-73-52-10-5-11-53(60-52)74-27-25-72-23-21-70-19-17-68-15-13-59-76(65,66)43-9-4-7-39(29-43)47-35-62(2)37-49-45(47)31-41(55)33-51(49)57/h3-11,28-33,46-47,58-59H,12-27,34-37H2,1-2H3
InChIKeyRJFODWZVIUXJHB-UHFFFAOYSA-N
XLogP7.66
TPSA185.55 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds32
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001170.07
LogP ≤ 57.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-[2-[2-[2-[2-[[6-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethoxy]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethyl]benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-[2-[2-[2-[2-[[6-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethoxy]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethyl]benzenesulfonamide?
The IUPAC name of 3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-[2-[2-[2-[2-[[6-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethoxy]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethyl]benzenesulfonamide (CID 89095473) is 3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-[2-[2-[2-[2-[[6-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethoxy]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethyl]benzenesulfonamide.
What is the SMILES notation for 3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-[2-[2-[2-[2-[[6-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethoxy]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethyl]benzenesulfonamide?
The canonical SMILES for 3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-[2-[2-[2-[2-[[6-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethoxy]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethyl]benzenesulfonamide is CN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(S(=O)(=O)NCCOCCOCCOCCOc3cccc(OCCOCCOCCOCCNS(=O)(=O)c4cccc(C5CN(C)Cc6c(Cl)cc(Cl)cc65)c4)n3)c2)C1.
What is the InChIKey of 3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-[2-[2-[2-[2-[[6-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethoxy]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethyl]benzenesulfonamide?
The InChIKey is RJFODWZVIUXJHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H65Cl4N5O12S2/c1-61-34-46(44-30-40(54)32-50(56)48(44)36-61)38-6-3-8-42(28-38)75(63,64)58-12-14-67-16-18-69-20-22-71-24-26-73-52-10-5-11-53(60-52)74-27-25-72-23-21-70-19-17-68-15-13-59-76(65,66)43-9-4-7-39(29-43)47-35-62(2)37-49-45(47)31-41(55)33-51(49)57/h3-11,28-33,46-47,58-59H,12-27,34-37H2,1-2H3.
What are the key properties of 3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-[2-[2-[2-[2-[[6-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethoxy]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethyl]benzenesulfonamide?
3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-[2-[2-[2-[2-[[6-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethoxy]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethyl]benzenesulfonamide has a molecular weight of 1170.07 g/mol, XLogP of 7.66, 32 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-[2-[2-[2-[2-[[6-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethoxy]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethyl]benzenesulfonamide is sourced from PubChem (CID 89095473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).