3-cyano-1-ethyl-5-[[4-[4-[(1-ethyl-6-hydroxy-5-isocyano-4-methyl-2-oxo-3-pyridinyl)diazenyl]-2-(propylsulfamoyl)phenyl]-3-[propyl(sulfinato)amino]phenyl]diazenyl]-2-hydroxy-4-methyl-6-oxopyridine

C36H39N10O8S2- — CID 137060689

IUPAC3-cyano-1-ethyl-5-[[4-[4-[(1-ethyl-6-hydroxy-5-isocyano-4-methyl-2-oxo-3-pyridinyl)diazenyl]-2-(propylsulfamoyl)phenyl]-3-[propyl(sulfinato)amino]phenyl]diazenyl]-2-hydroxy-4-methyl-6-oxopyridine
SMILES[C-]#[N+]c1c(C)c(/N=N/c2ccc(-c3ccc(/N=N/c4c(C)c(C#N)c(O)n(CC)c4=O)cc3N(CCC)S(=O)[O-])c(S(=O)(=O)NCCC)c2)c(=O)n(CC)c1O
InChIInChI=1S/C36H40N10O8S2/c1-8-16-39-56(53,54)29-19-24(41-43-32-22(6)30(38-7)34(48)45(11-4)36(32)50)13-15-26(29)25-14-12-23(18-28(25)46(17-9-2)55(51)52)40-42-31-21(5)27(20-37)33(47)44(10-3)35(31)49/h12-15,18-19,39,47-48H,8-11,16-17H2,1-6H3,(H,51,52)/p-1/b42-40+,43-41+
InChIKeyLDEJEXXSHMLYBC-IZRQRQPJSA-M
MW803.90 g/mol
LogP6.70
Rot. Bonds15

About 3-cyano-1-ethyl-5-[[4-[4-[(1-ethyl-6-hydroxy-5-isocyano-4-methyl-2-oxo-3-pyridinyl)diazenyl]-2-(propylsulfamoyl)phenyl]-3-[propyl(sulfinato)amino]phenyl]diazenyl]-2-hydroxy-4-methyl-6-oxopyridine

3-cyano-1-ethyl-5-[[4-[4-[(1-ethyl-6-hydroxy-5-isocyano-4-methyl-2-oxo-3-pyridinyl)diazenyl]-2-(propylsulfamoyl)phenyl]-3-[propyl(sulfinato)amino]phenyl]diazenyl]-2-hydroxy-4-methyl-6-oxopyridine (PubChem CID 137060689) has the molecular formula C36H39N10O8S2- and a molecular weight of 803.90 g/mol. Its IUPAC name is 3-cyano-1-ethyl-5-[[4-[4-[(1-ethyl-6-hydroxy-5-isocyano-4-methyl-2-oxo-3-pyridinyl)diazenyl]-2-(propylsulfamoyl)phenyl]-3-[propyl(sulfinato)amino]phenyl]diazenyl]-2-hydroxy-4-methyl-6-oxopyridine.

Molecular Properties

Compound Name3-cyano-1-ethyl-5-[[4-[4-[(1-ethyl-6-hydroxy-5-isocyano-4-methyl-2-oxo-3-pyridinyl)diazenyl]-2-(propylsulfamoyl)phenyl]-3-[propyl(sulfinato)amino]phenyl]diazenyl]-2-hydroxy-4-methyl-6-oxopyridine
PubChem CID137060689
Molecular FormulaC36H39N10O8S2-
Molecular Weight803.90 g/mol
Exact Mass803.24
IUPAC Name3-cyano-1-ethyl-5-[[4-[4-[(1-ethyl-6-hydroxy-5-isocyano-4-methyl-2-oxo-3-pyridinyl)diazenyl]-2-(propylsulfamoyl)phenyl]-3-[propyl(sulfinato)amino]phenyl]diazenyl]-2-hydroxy-4-methyl-6-oxopyridine
SMILES[C-]#[N+]c1c(C)c(/N=N/c2ccc(-c3ccc(/N=N/c4c(C)c(C#N)c(O)n(CC)c4=O)cc3N(CCC)S(=O)[O-])c(S(=O)(=O)NCCC)c2)c(=O)n(CC)c1O
InChIInChI=1S/C36H40N10O8S2/c1-8-16-39-56(53,54)29-19-24(41-43-32-22(6)30(38-7)34(48)45(11-4)36(32)50)13-15-26(29)25-14-12-23(18-28(25)46(17-9-2)55(51)52)40-42-31-21(5)27(20-37)33(47)44(10-3)35(31)49/h12-15,18-19,39,47-48H,8-11,16-17H2,1-6H3,(H,51,52)/p-1/b42-40+,43-41+
InChIKeyLDEJEXXSHMLYBC-IZRQRQPJSA-M
XLogP6.70
TPSA251.59 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500803.90
LogP ≤ 56.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

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'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-1-ethyl-5-[[4-[4-[(1-ethyl-6-hydroxy-5-isocyano-4-methyl-2-oxo-3-pyridinyl)diazenyl]-2-(propylsulfamoyl)phenyl]-3-[propyl(sulfinato)amino]phenyl]diazenyl]-2-hydroxy-4-methyl-6-oxopyridine?
The IUPAC name of 3-cyano-1-ethyl-5-[[4-[4-[(1-ethyl-6-hydroxy-5-isocyano-4-methyl-2-oxo-3-pyridinyl)diazenyl]-2-(propylsulfamoyl)phenyl]-3-[propyl(sulfinato)amino]phenyl]diazenyl]-2-hydroxy-4-methyl-6-oxopyridine (CID 137060689) is 3-cyano-1-ethyl-5-[[4-[4-[(1-ethyl-6-hydroxy-5-isocyano-4-methyl-2-oxo-3-pyridinyl)diazenyl]-2-(propylsulfamoyl)phenyl]-3-[propyl(sulfinato)amino]phenyl]diazenyl]-2-hydroxy-4-methyl-6-oxopyridine.
What is the SMILES notation for 3-cyano-1-ethyl-5-[[4-[4-[(1-ethyl-6-hydroxy-5-isocyano-4-methyl-2-oxo-3-pyridinyl)diazenyl]-2-(propylsulfamoyl)phenyl]-3-[propyl(sulfinato)amino]phenyl]diazenyl]-2-hydroxy-4-methyl-6-oxopyridine?
The canonical SMILES for 3-cyano-1-ethyl-5-[[4-[4-[(1-ethyl-6-hydroxy-5-isocyano-4-methyl-2-oxo-3-pyridinyl)diazenyl]-2-(propylsulfamoyl)phenyl]-3-[propyl(sulfinato)amino]phenyl]diazenyl]-2-hydroxy-4-methyl-6-oxopyridine is [C-]#[N+]c1c(C)c(/N=N/c2ccc(-c3ccc(/N=N/c4c(C)c(C#N)c(O)n(CC)c4=O)cc3N(CCC)S(=O)[O-])c(S(=O)(=O)NCCC)c2)c(=O)n(CC)c1O.
What is the InChIKey of 3-cyano-1-ethyl-5-[[4-[4-[(1-ethyl-6-hydroxy-5-isocyano-4-methyl-2-oxo-3-pyridinyl)diazenyl]-2-(propylsulfamoyl)phenyl]-3-[propyl(sulfinato)amino]phenyl]diazenyl]-2-hydroxy-4-methyl-6-oxopyridine?
The InChIKey is LDEJEXXSHMLYBC-IZRQRQPJSA-M. The full InChI is InChI=1S/C36H40N10O8S2/c1-8-16-39-56(53,54)29-19-24(41-43-32-22(6)30(38-7)34(48)45(11-4)36(32)50)13-15-26(29)25-14-12-23(18-28(25)46(17-9-2)55(51)52)40-42-31-21(5)27(20-37)33(47)44(10-3)35(31)49/h12-15,18-19,39,47-48H,8-11,16-17H2,1-6H3,(H,51,52)/p-1/b42-40+,43-41+.
What are the key properties of 3-cyano-1-ethyl-5-[[4-[4-[(1-ethyl-6-hydroxy-5-isocyano-4-methyl-2-oxo-3-pyridinyl)diazenyl]-2-(propylsulfamoyl)phenyl]-3-[propyl(sulfinato)amino]phenyl]diazenyl]-2-hydroxy-4-methyl-6-oxopyridine?
3-cyano-1-ethyl-5-[[4-[4-[(1-ethyl-6-hydroxy-5-isocyano-4-methyl-2-oxo-3-pyridinyl)diazenyl]-2-(propylsulfamoyl)phenyl]-3-[propyl(sulfinato)amino]phenyl]diazenyl]-2-hydroxy-4-methyl-6-oxopyridine has a molecular weight of 803.90 g/mol, XLogP of 6.70, 15 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-1-ethyl-5-[[4-[4-[(1-ethyl-6-hydroxy-5-isocyano-4-methyl-2-oxo-3-pyridinyl)diazenyl]-2-(propylsulfamoyl)phenyl]-3-[propyl(sulfinato)amino]phenyl]diazenyl]-2-hydroxy-4-methyl-6-oxopyridine is sourced from PubChem (CID 137060689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).