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

C57H70Cl4N8O8 — CID 170343620

IUPAC1-[2-[2-[2-[[(Z)-2-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-2-formylphenyl]ethenyl]-methylamino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[7-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1-oxoisoquinolin-2-yl]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea
SMILESCN(/C=C\c1ccc(C2CN(C)Cc3c(Cl)cc(Cl)cc32)cc1C=O)CCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCn1ccc2ccc(C3CN(C)Cc4c(Cl)cc(Cl)cc43)cc2c1=O
InChIInChI=1S/C57H70Cl4N8O8/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/h6-11,16-17,28-33,38,49-50H,4-5,12-15,18-27,34-37H2,1-3H3,(H2,62,64,72)(H2,63,65,73)/b16-10-
InChIKeyHORBCPXWGLBKPI-YBEGLDIGSA-N
MW1137.05 g/mol
LogP8.63
Rot. Bonds28

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

1-[2-[2-[2-[[(Z)-2-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-2-formylphenyl]ethenyl]-methylamino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[7-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1-oxoisoquinolin-2-yl]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea (PubChem CID 170343620) has the molecular formula C57H70Cl4N8O8 and a molecular weight of 1137.05 g/mol. Its IUPAC name is 1-[2-[2-[2-[[(Z)-2-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-2-formylphenyl]ethenyl]-methylamino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[7-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1-oxoisoquinolin-2-yl]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea.

Molecular Properties

Compound Name1-[2-[2-[2-[[(Z)-2-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-2-formylphenyl]ethenyl]-methylamino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[7-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1-oxoisoquinolin-2-yl]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea
PubChem CID170343620
Molecular FormulaC57H70Cl4N8O8
Molecular Weight1137.05 g/mol
Exact Mass1134.41
IUPAC Name1-[2-[2-[2-[[(Z)-2-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-2-formylphenyl]ethenyl]-methylamino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[7-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1-oxoisoquinolin-2-yl]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea
SMILESCN(/C=C\c1ccc(C2CN(C)Cc3c(Cl)cc(Cl)cc32)cc1C=O)CCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCn1ccc2ccc(C3CN(C)Cc4c(Cl)cc(Cl)cc43)cc2c1=O
InChIInChI=1S/C57H70Cl4N8O8/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/h6-11,16-17,28-33,38,49-50H,4-5,12-15,18-27,34-37H2,1-3H3,(H2,62,64,72)(H2,63,65,73)/b16-10-
InChIKeyHORBCPXWGLBKPI-YBEGLDIGSA-N
XLogP8.63
TPSA167.97 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds28
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001137.05
LogP ≤ 58.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 1-[2-[2-[2-[[(Z)-2-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-2-formylphenyl]ethenyl]-methylamino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[7-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1-oxoisoquinolin-2-yl]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[2-[[(Z)-2-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-2-formylphenyl]ethenyl]-methylamino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[7-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1-oxoisoquinolin-2-yl]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea?
The IUPAC name of 1-[2-[2-[2-[[(Z)-2-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-2-formylphenyl]ethenyl]-methylamino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[7-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1-oxoisoquinolin-2-yl]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea (CID 170343620) is 1-[2-[2-[2-[[(Z)-2-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-2-formylphenyl]ethenyl]-methylamino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[7-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1-oxoisoquinolin-2-yl]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea.
What is the SMILES notation for 1-[2-[2-[2-[[(Z)-2-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-2-formylphenyl]ethenyl]-methylamino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[7-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1-oxoisoquinolin-2-yl]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea?
The canonical SMILES for 1-[2-[2-[2-[[(Z)-2-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-2-formylphenyl]ethenyl]-methylamino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[7-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1-oxoisoquinolin-2-yl]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea is CN(/C=C\c1ccc(C2CN(C)Cc3c(Cl)cc(Cl)cc32)cc1C=O)CCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCn1ccc2ccc(C3CN(C)Cc4c(Cl)cc(Cl)cc43)cc2c1=O.
What is the InChIKey of 1-[2-[2-[2-[[(Z)-2-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-2-formylphenyl]ethenyl]-methylamino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[7-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1-oxoisoquinolin-2-yl]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea?
The InChIKey is HORBCPXWGLBKPI-YBEGLDIGSA-N. The full InChI is InChI=1S/C57H70Cl4N8O8/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/h6-11,16-17,28-33,38,49-50H,4-5,12-15,18-27,34-37H2,1-3H3,(H2,62,64,72)(H2,63,65,73)/b16-10-.
What are the key properties of 1-[2-[2-[2-[[(Z)-2-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-2-formylphenyl]ethenyl]-methylamino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[7-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1-oxoisoquinolin-2-yl]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea?
1-[2-[2-[2-[[(Z)-2-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-2-formylphenyl]ethenyl]-methylamino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[7-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1-oxoisoquinolin-2-yl]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea has a molecular weight of 1137.05 g/mol, XLogP of 8.63, 28 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[2-[[(Z)-2-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-2-formylphenyl]ethenyl]-methylamino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[7-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1-oxoisoquinolin-2-yl]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea is sourced from PubChem (CID 170343620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).