N'-[2-[2-[2-[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-2-methylphenyl]methyl-formylamino]ethoxy]ethoxy]ethoxy]ethyl]-N-[2-[2-[2-[2-[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethoxy]ethyl]butanediamide

C57H72Cl4N6O10 — CID 170343729

IUPACN'-[2-[2-[2-[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-2-methylphenyl]methyl-formylamino]ethoxy]ethoxy]ethoxy]ethyl]-N-[2-[2-[2-[2-[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethoxy]ethyl]butanediamide
SMILESCc1cc(C2CN(C)Cc3c(Cl)cc(Cl)cc32)ccc1CN(C=O)CCOCCOCCOCCNC(=O)CCC(=O)NCCOCCOCCOCCN1Cc2ccc(C3CN(C)Cc4c(Cl)cc(Cl)cc43)cc2C1=O
InChIInChI=1S/C57H72Cl4N6O10/c1-39-26-40(49-34-64(2)36-51-47(49)28-44(58)30-53(51)60)4-6-42(39)32-66(38-68)12-16-74-20-24-76-22-18-72-14-10-62-55(69)8-9-56(70)63-11-15-73-19-23-77-25-21-75-17-13-67-33-43-7-5-41(27-46(43)57(67)71)50-35-65(3)37-52-48(50)29-45(59)31-54(52)61/h4-7,26-31,38,49-50H,8-25,32-37H2,1-3H3,(H,62,69)(H,63,70)
InChIKeyMQLPWXFUPXSVJZ-UHFFFAOYSA-N
MW1143.05 g/mol
LogP7.49
Rot. Bonds32

About N'-[2-[2-[2-[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-2-methylphenyl]methyl-formylamino]ethoxy]ethoxy]ethoxy]ethyl]-N-[2-[2-[2-[2-[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethoxy]ethyl]butanediamide

N'-[2-[2-[2-[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-2-methylphenyl]methyl-formylamino]ethoxy]ethoxy]ethoxy]ethyl]-N-[2-[2-[2-[2-[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethoxy]ethyl]butanediamide (PubChem CID 170343729) has the molecular formula C57H72Cl4N6O10 and a molecular weight of 1143.05 g/mol. Its IUPAC name is N'-[2-[2-[2-[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-2-methylphenyl]methyl-formylamino]ethoxy]ethoxy]ethoxy]ethyl]-N-[2-[2-[2-[2-[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethoxy]ethyl]butanediamide.

Molecular Properties

Compound NameN'-[2-[2-[2-[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-2-methylphenyl]methyl-formylamino]ethoxy]ethoxy]ethoxy]ethyl]-N-[2-[2-[2-[2-[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethoxy]ethyl]butanediamide
PubChem CID170343729
Molecular FormulaC57H72Cl4N6O10
Molecular Weight1143.05 g/mol
Exact Mass1140.41
IUPAC NameN'-[2-[2-[2-[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-2-methylphenyl]methyl-formylamino]ethoxy]ethoxy]ethoxy]ethyl]-N-[2-[2-[2-[2-[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethoxy]ethyl]butanediamide
SMILESCc1cc(C2CN(C)Cc3c(Cl)cc(Cl)cc32)ccc1CN(C=O)CCOCCOCCOCCNC(=O)CCC(=O)NCCOCCOCCOCCN1Cc2ccc(C3CN(C)Cc4c(Cl)cc(Cl)cc43)cc2C1=O
InChIInChI=1S/C57H72Cl4N6O10/c1-39-26-40(49-34-64(2)36-51-47(49)28-44(58)30-53(51)60)4-6-42(39)32-66(38-68)12-16-74-20-24-76-22-18-72-14-10-62-55(69)8-9-56(70)63-11-15-73-19-23-77-25-21-75-17-13-67-33-43-7-5-41(27-46(43)57(67)71)50-35-65(3)37-52-48(50)29-45(59)31-54(52)61/h4-7,26-31,38,49-50H,8-25,32-37H2,1-3H3,(H,62,69)(H,63,70)
InChIKeyMQLPWXFUPXSVJZ-UHFFFAOYSA-N
XLogP7.49
TPSA160.68 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds32
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001143.05
LogP ≤ 57.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N'-[2-[2-[2-[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-2-methylphenyl]methyl-formylamino]ethoxy]ethoxy]ethoxy]ethyl]-N-[2-[2-[2-[2-[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethoxy]ethyl]butanediamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N'-[2-[2-[2-[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-2-methylphenyl]methyl-formylamino]ethoxy]ethoxy]ethoxy]ethyl]-N-[2-[2-[2-[2-[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethoxy]ethyl]butanediamide?
The IUPAC name of N'-[2-[2-[2-[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-2-methylphenyl]methyl-formylamino]ethoxy]ethoxy]ethoxy]ethyl]-N-[2-[2-[2-[2-[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethoxy]ethyl]butanediamide (CID 170343729) is N'-[2-[2-[2-[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-2-methylphenyl]methyl-formylamino]ethoxy]ethoxy]ethoxy]ethyl]-N-[2-[2-[2-[2-[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethoxy]ethyl]butanediamide.
What is the SMILES notation for N'-[2-[2-[2-[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-2-methylphenyl]methyl-formylamino]ethoxy]ethoxy]ethoxy]ethyl]-N-[2-[2-[2-[2-[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethoxy]ethyl]butanediamide?
The canonical SMILES for N'-[2-[2-[2-[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-2-methylphenyl]methyl-formylamino]ethoxy]ethoxy]ethoxy]ethyl]-N-[2-[2-[2-[2-[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethoxy]ethyl]butanediamide is Cc1cc(C2CN(C)Cc3c(Cl)cc(Cl)cc32)ccc1CN(C=O)CCOCCOCCOCCNC(=O)CCC(=O)NCCOCCOCCOCCN1Cc2ccc(C3CN(C)Cc4c(Cl)cc(Cl)cc43)cc2C1=O.
What is the InChIKey of N'-[2-[2-[2-[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-2-methylphenyl]methyl-formylamino]ethoxy]ethoxy]ethoxy]ethyl]-N-[2-[2-[2-[2-[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethoxy]ethyl]butanediamide?
The InChIKey is MQLPWXFUPXSVJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H72Cl4N6O10/c1-39-26-40(49-34-64(2)36-51-47(49)28-44(58)30-53(51)60)4-6-42(39)32-66(38-68)12-16-74-20-24-76-22-18-72-14-10-62-55(69)8-9-56(70)63-11-15-73-19-23-77-25-21-75-17-13-67-33-43-7-5-41(27-46(43)57(67)71)50-35-65(3)37-52-48(50)29-45(59)31-54(52)61/h4-7,26-31,38,49-50H,8-25,32-37H2,1-3H3,(H,62,69)(H,63,70).
What are the key properties of N'-[2-[2-[2-[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-2-methylphenyl]methyl-formylamino]ethoxy]ethoxy]ethoxy]ethyl]-N-[2-[2-[2-[2-[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethoxy]ethyl]butanediamide?
N'-[2-[2-[2-[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-2-methylphenyl]methyl-formylamino]ethoxy]ethoxy]ethoxy]ethyl]-N-[2-[2-[2-[2-[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethoxy]ethyl]butanediamide has a molecular weight of 1143.05 g/mol, XLogP of 7.49, 32 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[2-[2-[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-2-methylphenyl]methyl-formylamino]ethoxy]ethoxy]ethoxy]ethyl]-N-[2-[2-[2-[2-[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethoxy]ethyl]butanediamide is sourced from PubChem (CID 170343729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).