3-[[1-[4-[3-[[3-[bis(2-ethylhexyl)carbamoyl]phenyl]diazenyl]-2-hydroxy-5-isocyano-6-oxo-4-phenyl-1-pyridinyl]phenyl]-5-cyano-6-oxo-4-phenyl-3-pyridinyl]diazenyl]-N,N-bis(2-ethylhexyl)benzamide

C76H92N10O5 — CID 160932644

IUPAC3-[[1-[4-[3-[[3-[bis(2-ethylhexyl)carbamoyl]phenyl]diazenyl]-2-hydroxy-5-isocyano-6-oxo-4-phenyl-1-pyridinyl]phenyl]-5-cyano-6-oxo-4-phenyl-3-pyridinyl]diazenyl]-N,N-bis(2-ethylhexyl)benzamide
SMILES[C-]#[N+]c1c(-c2ccccc2)c(/N=N/c2cccc(C(=O)N(CC(CC)CCCC)CC(CC)CCCC)c2)c(O)n(-c2ccc(-n3cc(/N=N/c4cccc(C(=O)N(CC(CC)CCCC)CC(CC)CCCC)c4)c(-c4ccccc4)c(C#N)c3=O)cc2)c1=O
InChIInChI=1S/C76H92N10O5/c1-10-18-30-54(14-5)49-83(50-55(15-6)31-19-11-2)72(87)60-38-28-40-62(46-60)79-81-67-53-85(74(89)66(48-77)68(67)58-34-24-22-25-35-58)64-42-44-65(45-43-64)86-75(90)70(78-9)69(59-36-26-23-27-37-59)71(76(86)91)82-80-63-41-29-39-61(47-63)73(88)84(51-56(16-7)32-20-12-3)52-57(17-8)33-21-13-4/h22-29,34-47,53-57,91H,10-21,30-33,49-52H2,1-8H3/b81-79+,82-80+
InChIKeyLKDUINFOVQHHLC-VISJHVAYSA-N
MW1225.64 g/mol
LogP20.03
Rot. Bonds34

About 3-[[1-[4-[3-[[3-[bis(2-ethylhexyl)carbamoyl]phenyl]diazenyl]-2-hydroxy-5-isocyano-6-oxo-4-phenyl-1-pyridinyl]phenyl]-5-cyano-6-oxo-4-phenyl-3-pyridinyl]diazenyl]-N,N-bis(2-ethylhexyl)benzamide

3-[[1-[4-[3-[[3-[bis(2-ethylhexyl)carbamoyl]phenyl]diazenyl]-2-hydroxy-5-isocyano-6-oxo-4-phenyl-1-pyridinyl]phenyl]-5-cyano-6-oxo-4-phenyl-3-pyridinyl]diazenyl]-N,N-bis(2-ethylhexyl)benzamide (PubChem CID 160932644) has the molecular formula C76H92N10O5 and a molecular weight of 1225.64 g/mol. Its IUPAC name is 3-[[1-[4-[3-[[3-[bis(2-ethylhexyl)carbamoyl]phenyl]diazenyl]-2-hydroxy-5-isocyano-6-oxo-4-phenyl-1-pyridinyl]phenyl]-5-cyano-6-oxo-4-phenyl-3-pyridinyl]diazenyl]-N,N-bis(2-ethylhexyl)benzamide.

Molecular Properties

Compound Name3-[[1-[4-[3-[[3-[bis(2-ethylhexyl)carbamoyl]phenyl]diazenyl]-2-hydroxy-5-isocyano-6-oxo-4-phenyl-1-pyridinyl]phenyl]-5-cyano-6-oxo-4-phenyl-3-pyridinyl]diazenyl]-N,N-bis(2-ethylhexyl)benzamide
PubChem CID160932644
Molecular FormulaC76H92N10O5
Molecular Weight1225.64 g/mol
Exact Mass1224.73
IUPAC Name3-[[1-[4-[3-[[3-[bis(2-ethylhexyl)carbamoyl]phenyl]diazenyl]-2-hydroxy-5-isocyano-6-oxo-4-phenyl-1-pyridinyl]phenyl]-5-cyano-6-oxo-4-phenyl-3-pyridinyl]diazenyl]-N,N-bis(2-ethylhexyl)benzamide
SMILES[C-]#[N+]c1c(-c2ccccc2)c(/N=N/c2cccc(C(=O)N(CC(CC)CCCC)CC(CC)CCCC)c2)c(O)n(-c2ccc(-n3cc(/N=N/c4cccc(C(=O)N(CC(CC)CCCC)CC(CC)CCCC)c4)c(-c4ccccc4)c(C#N)c3=O)cc2)c1=O
InChIInChI=1S/C76H92N10O5/c1-10-18-30-54(14-5)49-83(50-55(15-6)31-19-11-2)72(87)60-38-28-40-62(46-60)79-81-67-53-85(74(89)66(48-77)68(67)58-34-24-22-25-35-58)64-42-44-65(45-43-64)86-75(90)70(78-9)69(59-36-26-23-27-37-59)71(76(86)91)82-80-63-41-29-39-61(47-63)73(88)84(51-56(16-7)32-20-12-3)52-57(17-8)33-21-13-4/h22-29,34-47,53-57,91H,10-21,30-33,49-52H2,1-8H3/b81-79+,82-80+
InChIKeyLKDUINFOVQHHLC-VISJHVAYSA-N
XLogP20.03
TPSA182.44 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds34
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001225.64
LogP ≤ 520.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze 3-[[1-[4-[3-[[3-[bis(2-ethylhexyl)carbamoyl]phenyl]diazenyl]-2-hydroxy-5-isocyano-6-oxo-4-phenyl-1-pyridinyl]phenyl]-5-cyano-6-oxo-4-phenyl-3-pyridinyl]diazenyl]-N,N-bis(2-ethylhexyl)benzamide with MolForge

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

Launch Full Analysis

Related Compounds

N,N-dibutyl-3-[[5-cyano-1-[4-[5-cyano-3-[[3-(dibutylcarbamoyl)phenyl]diazenyl]-2-hydroxy-4-methyl-6-oxo-1-pyridinyl]phenyl]-2-hydroxy-4-methyl-6-oxo-3-pyridinyl]diazenyl]benzamide
CID 137043679
methyl 5-[[3-[bis(2-ethylhexyl)carbamoyl]phenyl]diazenyl]-1-[3-[3-[[3-[bis(2-ethylhexyl)carbamoyl]phenyl]diazenyl]-2-hydroxy-5-methoxycarbonyl-4-methyl-6-oxo-1-pyridinyl]phenyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carboxylate
CID 137101055
3-[[5-cyano-2-hydroxy-1-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyridin-3-yl]diazenyl]-N,N-bis(2-ethylhexyl)benzamide
CID 135140560
5-[(5-cyano-1-cyclohexyl-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)diazenyl]-1-N,1-N,3-N,3-N-tetrakis(2-ethylhexyl)benzene-1,3-dicarboxamide
CID 136992944
4-[[5-cyano-1-[4-[3-[[4-(2-ethylhexylsulfamoyl)phenyl]diazenyl]-2-hydroxy-5-isocyano-4-methyl-6-oxo-1-pyridinyl]phenyl]-2-hydroxy-4-methyl-6-oxo-3-pyridinyl]diazenyl]-N-(2-ethylhexyl)benzenesulfonamide
CID 140847120
4-[(1,4-dibutyl-5-cyano-6-hydroxy-2-oxo-3-pyridinyl)diazenyl]-N,N-bis(2-ethylhexyl)benzamide
CID 140899728
2-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1-phenyl-3-pyridinyl)diazenyl]-N,N-bis(2-ethylhexyl)benzenesulfonamide
CID 140899746
2-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1H-pyridin-3-yl)diazenyl]-N,N-bis(2-ethylhexyl)benzamide;methane
CID 159881339
2-[(1-amino-5-cyano-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)diazenyl]-N,N-bis(2-ethylhexyl)benzamide;3-[(1-amino-5-cyano-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)diazenyl]-N,N-bis(2-ethylhexyl)benzamide;3-[[4-amino-1-(dimethylamino)-2-hydroxy-6-oxo-3-pyridinyl]diazenyl]-N,N-dibutylbenzamide;4-[(1-benzamido-5-cyano-6-hydroxy-2-oxo-4-phenyl-3-pyridinyl)diazenyl]-N,N-bis(2-ethylhexyl)benzamide;4-[[5-cyano-1-(dibutylamino)-6-hydroxy-4-methyl-2-oxo-3-pyridinyl]diazenyl]-N,N-bis(2-ethylhexyl)benzamide;3-[[5-cyano-1-(dimethylamino)-6-hydroxy-4-methyl-2-oxo-3-pyridinyl]diazenyl]-N,N-dimethylbenzamide;N,N-dibutyl-3-[[4-butyl-5-cyano-1-(dibutylamino)-6-hydroxy-2-oxo-3-pyridinyl]diazenyl]benzamide;methyl 5-[[3-(dibutylcarbamoyl)phenyl]diazenyl]-1-(dimethylamino)-2-hydroxy-4-methyl-6-oxopyridine-3-carboxylate
CID 159049254
2-[[4-[bis(2-ethylhexyl)amino]phenyl]diazenyl]-5-(2-methylpropanoyl)benzene-1,3-dicarbonitrile
CID 118218095
2-[[4-[bis(2-ethylhexyl)amino]phenyl]diazenyl]-5-(2-ethylhexanoyl)benzene-1,3-dicarbonitrile
CID 118218110
5-[(3,4-dichlorophenyl)diazenyl]-1-(2-ethylhexyl)-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile
CID 137162031

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[4-[3-[[3-[bis(2-ethylhexyl)carbamoyl]phenyl]diazenyl]-2-hydroxy-5-isocyano-6-oxo-4-phenyl-1-pyridinyl]phenyl]-5-cyano-6-oxo-4-phenyl-3-pyridinyl]diazenyl]-N,N-bis(2-ethylhexyl)benzamide?
The IUPAC name of 3-[[1-[4-[3-[[3-[bis(2-ethylhexyl)carbamoyl]phenyl]diazenyl]-2-hydroxy-5-isocyano-6-oxo-4-phenyl-1-pyridinyl]phenyl]-5-cyano-6-oxo-4-phenyl-3-pyridinyl]diazenyl]-N,N-bis(2-ethylhexyl)benzamide (CID 160932644) is 3-[[1-[4-[3-[[3-[bis(2-ethylhexyl)carbamoyl]phenyl]diazenyl]-2-hydroxy-5-isocyano-6-oxo-4-phenyl-1-pyridinyl]phenyl]-5-cyano-6-oxo-4-phenyl-3-pyridinyl]diazenyl]-N,N-bis(2-ethylhexyl)benzamide.
What is the SMILES notation for 3-[[1-[4-[3-[[3-[bis(2-ethylhexyl)carbamoyl]phenyl]diazenyl]-2-hydroxy-5-isocyano-6-oxo-4-phenyl-1-pyridinyl]phenyl]-5-cyano-6-oxo-4-phenyl-3-pyridinyl]diazenyl]-N,N-bis(2-ethylhexyl)benzamide?
The canonical SMILES for 3-[[1-[4-[3-[[3-[bis(2-ethylhexyl)carbamoyl]phenyl]diazenyl]-2-hydroxy-5-isocyano-6-oxo-4-phenyl-1-pyridinyl]phenyl]-5-cyano-6-oxo-4-phenyl-3-pyridinyl]diazenyl]-N,N-bis(2-ethylhexyl)benzamide is [C-]#[N+]c1c(-c2ccccc2)c(/N=N/c2cccc(C(=O)N(CC(CC)CCCC)CC(CC)CCCC)c2)c(O)n(-c2ccc(-n3cc(/N=N/c4cccc(C(=O)N(CC(CC)CCCC)CC(CC)CCCC)c4)c(-c4ccccc4)c(C#N)c3=O)cc2)c1=O.
What is the InChIKey of 3-[[1-[4-[3-[[3-[bis(2-ethylhexyl)carbamoyl]phenyl]diazenyl]-2-hydroxy-5-isocyano-6-oxo-4-phenyl-1-pyridinyl]phenyl]-5-cyano-6-oxo-4-phenyl-3-pyridinyl]diazenyl]-N,N-bis(2-ethylhexyl)benzamide?
The InChIKey is LKDUINFOVQHHLC-VISJHVAYSA-N. The full InChI is InChI=1S/C76H92N10O5/c1-10-18-30-54(14-5)49-83(50-55(15-6)31-19-11-2)72(87)60-38-28-40-62(46-60)79-81-67-53-85(74(89)66(48-77)68(67)58-34-24-22-25-35-58)64-42-44-65(45-43-64)86-75(90)70(78-9)69(59-36-26-23-27-37-59)71(76(86)91)82-80-63-41-29-39-61(47-63)73(88)84(51-56(16-7)32-20-12-3)52-57(17-8)33-21-13-4/h22-29,34-47,53-57,91H,10-21,30-33,49-52H2,1-8H3/b81-79+,82-80+.
What are the key properties of 3-[[1-[4-[3-[[3-[bis(2-ethylhexyl)carbamoyl]phenyl]diazenyl]-2-hydroxy-5-isocyano-6-oxo-4-phenyl-1-pyridinyl]phenyl]-5-cyano-6-oxo-4-phenyl-3-pyridinyl]diazenyl]-N,N-bis(2-ethylhexyl)benzamide?
3-[[1-[4-[3-[[3-[bis(2-ethylhexyl)carbamoyl]phenyl]diazenyl]-2-hydroxy-5-isocyano-6-oxo-4-phenyl-1-pyridinyl]phenyl]-5-cyano-6-oxo-4-phenyl-3-pyridinyl]diazenyl]-N,N-bis(2-ethylhexyl)benzamide has a molecular weight of 1225.64 g/mol, XLogP of 20.03, 34 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[4-[3-[[3-[bis(2-ethylhexyl)carbamoyl]phenyl]diazenyl]-2-hydroxy-5-isocyano-6-oxo-4-phenyl-1-pyridinyl]phenyl]-5-cyano-6-oxo-4-phenyl-3-pyridinyl]diazenyl]-N,N-bis(2-ethylhexyl)benzamide is sourced from PubChem (CID 160932644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).