1-O-[1-[[4-[[5-cyano-1-(2-ethylhexyl)-6-hydroxy-4-methyl-2-oxo-3-pyridinyl]diazenyl]-2-methylphenyl]sulfonylamino]propan-2-yl] 10-O-[1-[[4-[[1-(2-ethylhexyl)-6-hydroxy-5-isocyano-4-methyl-2-oxo-3-pyridinyl]diazenyl]-2-methylphenyl]sulfonylamino]propan-2-yl] decanedioate

C60H84N10O12S2 — CID 164776782

IUPAC1-O-[1-[[4-[[5-cyano-1-(2-ethylhexyl)-6-hydroxy-4-methyl-2-oxo-3-pyridinyl]diazenyl]-2-methylphenyl]sulfonylamino]propan-2-yl] 10-O-[1-[[4-[[1-(2-ethylhexyl)-6-hydroxy-5-isocyano-4-methyl-2-oxo-3-pyridinyl]diazenyl]-2-methylphenyl]sulfonylamino]propan-2-yl] decanedioate
SMILES[C-]#[N+]c1c(C)c(/N=N/c2ccc(S(=O)(=O)NCC(C)OC(=O)CCCCCCCCC(=O)OC(C)CNS(=O)(=O)c3ccc(/N=N/c4c(C)c(C#N)c(O)n(CC(CC)CCCC)c4=O)cc3C)c(C)c2)c(=O)n(CC(CC)CCCC)c1O
InChIInChI=1S/C60H84N10O12S2/c1-12-16-24-45(14-3)37-69-57(73)49(34-61)43(9)55(59(69)75)67-65-47-28-30-50(39(5)32-47)83(77,78)63-35-41(7)81-52(71)26-22-20-18-19-21-23-27-53(72)82-42(8)36-64-84(79,80)51-31-29-48(33-40(51)6)66-68-56-44(10)54(62-11)58(74)70(60(56)76)38-46(15-4)25-17-13-2/h28-33,41-42,45-46,63-64,73-74H,12-27,35-38H2,1-10H3/b67-65+,68-66+
InChIKeyLRIBZXYYOOEKGM-QHPKXGADSA-N
MW1201.52 g/mol
LogP12.58
Rot. Bonds35

About 1-O-[1-[[4-[[5-cyano-1-(2-ethylhexyl)-6-hydroxy-4-methyl-2-oxo-3-pyridinyl]diazenyl]-2-methylphenyl]sulfonylamino]propan-2-yl] 10-O-[1-[[4-[[1-(2-ethylhexyl)-6-hydroxy-5-isocyano-4-methyl-2-oxo-3-pyridinyl]diazenyl]-2-methylphenyl]sulfonylamino]propan-2-yl] decanedioate

1-O-[1-[[4-[[5-cyano-1-(2-ethylhexyl)-6-hydroxy-4-methyl-2-oxo-3-pyridinyl]diazenyl]-2-methylphenyl]sulfonylamino]propan-2-yl] 10-O-[1-[[4-[[1-(2-ethylhexyl)-6-hydroxy-5-isocyano-4-methyl-2-oxo-3-pyridinyl]diazenyl]-2-methylphenyl]sulfonylamino]propan-2-yl] decanedioate (PubChem CID 164776782) has the molecular formula C60H84N10O12S2 and a molecular weight of 1201.52 g/mol. Its IUPAC name is 1-O-[1-[[4-[[5-cyano-1-(2-ethylhexyl)-6-hydroxy-4-methyl-2-oxo-3-pyridinyl]diazenyl]-2-methylphenyl]sulfonylamino]propan-2-yl] 10-O-[1-[[4-[[1-(2-ethylhexyl)-6-hydroxy-5-isocyano-4-methyl-2-oxo-3-pyridinyl]diazenyl]-2-methylphenyl]sulfonylamino]propan-2-yl] decanedioate.

Molecular Properties

Compound Name1-O-[1-[[4-[[5-cyano-1-(2-ethylhexyl)-6-hydroxy-4-methyl-2-oxo-3-pyridinyl]diazenyl]-2-methylphenyl]sulfonylamino]propan-2-yl] 10-O-[1-[[4-[[1-(2-ethylhexyl)-6-hydroxy-5-isocyano-4-methyl-2-oxo-3-pyridinyl]diazenyl]-2-methylphenyl]sulfonylamino]propan-2-yl] decanedioate
PubChem CID164776782
Molecular FormulaC60H84N10O12S2
Molecular Weight1201.52 g/mol
Exact Mass1200.57
IUPAC Name1-O-[1-[[4-[[5-cyano-1-(2-ethylhexyl)-6-hydroxy-4-methyl-2-oxo-3-pyridinyl]diazenyl]-2-methylphenyl]sulfonylamino]propan-2-yl] 10-O-[1-[[4-[[1-(2-ethylhexyl)-6-hydroxy-5-isocyano-4-methyl-2-oxo-3-pyridinyl]diazenyl]-2-methylphenyl]sulfonylamino]propan-2-yl] decanedioate
SMILES[C-]#[N+]c1c(C)c(/N=N/c2ccc(S(=O)(=O)NCC(C)OC(=O)CCCCCCCCC(=O)OC(C)CNS(=O)(=O)c3ccc(/N=N/c4c(C)c(C#N)c(O)n(CC(CC)CCCC)c4=O)cc3C)c(C)c2)c(=O)n(CC(CC)CCCC)c1O
InChIInChI=1S/C60H84N10O12S2/c1-12-16-24-45(14-3)37-69-57(73)49(34-61)43(9)55(59(69)75)67-65-47-28-30-50(39(5)32-47)83(77,78)63-35-41(7)81-52(71)26-22-20-18-19-21-23-27-53(72)82-42(8)36-64-84(79,80)51-31-29-48(33-40(51)6)66-68-56-44(10)54(62-11)58(74)70(60(56)76)38-46(15-4)25-17-13-2/h28-33,41-42,45-46,63-64,73-74H,12-27,35-38H2,1-10H3/b67-65+,68-66+
InChIKeyLRIBZXYYOOEKGM-QHPKXGADSA-N
XLogP12.58
TPSA306.99 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds35
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001201.52
LogP ≤ 512.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 1-O-[1-[[4-[[5-cyano-1-(2-ethylhexyl)-6-hydroxy-4-methyl-2-oxo-3-pyridinyl]diazenyl]-2-methylphenyl]sulfonylamino]propan-2-yl] 10-O-[1-[[4-[[1-(2-ethylhexyl)-6-hydroxy-5-isocyano-4-methyl-2-oxo-3-pyridinyl]diazenyl]-2-methylphenyl]sulfonylamino]propan-2-yl] decanedioate with MolForge

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Launch Full Analysis

Related Compounds

5-[(3,4-dichlorophenyl)diazenyl]-1-(2-ethylhexyl)-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile
CID 137162031
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
carbanide;4-[[5-cyano-1-(2-ethylhexyl)-6-hydroxy-4-methyl-2-oxo-3-pyridinyl]diazenyl]-N,N-bis(2-hydroxyethyl)benzenesulfonamide;2-[[4-[[5-cyano-1-(2-ethylhexyl)-6-hydroxy-4-methyl-2-oxo-3-pyridinyl]diazenyl]phenyl]sulfonyl-(2-prop-2-enoyloxyethyl)amino]ethyl prop-2-enoate;tridecakis(yttrium)
CID 157423273
1-hexyl-2-hydroxy-5-[(4-methoxyphenyl)diazenyl]-4-methyl-6-oxopyridine-3-carbonitrile
CID 135834984
1-(2-ethylhexyl)-2-hydroxy-4-methyl-5-[(2-nitrophenyl)diazenyl]-6-oxopyridine-3-carbonitrile;1-ethyl-2-hydroxy-4-methyl-5-[(2-nitrophenyl)diazenyl]-6-oxopyridine-3-carboxamide
CID 158436888
5-[(3,4-dimethylphenyl)diazenyl]-2-hydroxy-1-(2-hydroxyethyl)-4-methyl-6-oxopyridine-3-carbonitrile
CID 940939
1-butyl-5-[(3-chloro-4-methylphenyl)diazenyl]-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile
CID 135835557
1-hexyl-2-hydroxy-4-methyl-5-[(3-methylphenyl)diazenyl]-6-oxopyridine-3-carbonitrile
CID 135835581
2-ethylhexyl 4-[(1,4-dibutyl-5-cyano-6-hydroxy-2-oxo-3-pyridinyl)diazenyl]benzoate
CID 137046117
1-butyl-5-[(4-fluorophenyl)diazenyl]-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile
CID 135835426
5-[(3-chloro-4-methoxyphenyl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-pentylpyridine-3-carbonitrile
CID 135835492
5-[(3,4-dimethylphenyl)diazenyl]-2-hydroxy-1-(3-methoxypropyl)-4-methyl-6-oxopyridine-3-carbonitrile
CID 135835072

Frequently Asked Questions

What is the IUPAC name of 1-O-[1-[[4-[[5-cyano-1-(2-ethylhexyl)-6-hydroxy-4-methyl-2-oxo-3-pyridinyl]diazenyl]-2-methylphenyl]sulfonylamino]propan-2-yl] 10-O-[1-[[4-[[1-(2-ethylhexyl)-6-hydroxy-5-isocyano-4-methyl-2-oxo-3-pyridinyl]diazenyl]-2-methylphenyl]sulfonylamino]propan-2-yl] decanedioate?
The IUPAC name of 1-O-[1-[[4-[[5-cyano-1-(2-ethylhexyl)-6-hydroxy-4-methyl-2-oxo-3-pyridinyl]diazenyl]-2-methylphenyl]sulfonylamino]propan-2-yl] 10-O-[1-[[4-[[1-(2-ethylhexyl)-6-hydroxy-5-isocyano-4-methyl-2-oxo-3-pyridinyl]diazenyl]-2-methylphenyl]sulfonylamino]propan-2-yl] decanedioate (CID 164776782) is 1-O-[1-[[4-[[5-cyano-1-(2-ethylhexyl)-6-hydroxy-4-methyl-2-oxo-3-pyridinyl]diazenyl]-2-methylphenyl]sulfonylamino]propan-2-yl] 10-O-[1-[[4-[[1-(2-ethylhexyl)-6-hydroxy-5-isocyano-4-methyl-2-oxo-3-pyridinyl]diazenyl]-2-methylphenyl]sulfonylamino]propan-2-yl] decanedioate.
What is the SMILES notation for 1-O-[1-[[4-[[5-cyano-1-(2-ethylhexyl)-6-hydroxy-4-methyl-2-oxo-3-pyridinyl]diazenyl]-2-methylphenyl]sulfonylamino]propan-2-yl] 10-O-[1-[[4-[[1-(2-ethylhexyl)-6-hydroxy-5-isocyano-4-methyl-2-oxo-3-pyridinyl]diazenyl]-2-methylphenyl]sulfonylamino]propan-2-yl] decanedioate?
The canonical SMILES for 1-O-[1-[[4-[[5-cyano-1-(2-ethylhexyl)-6-hydroxy-4-methyl-2-oxo-3-pyridinyl]diazenyl]-2-methylphenyl]sulfonylamino]propan-2-yl] 10-O-[1-[[4-[[1-(2-ethylhexyl)-6-hydroxy-5-isocyano-4-methyl-2-oxo-3-pyridinyl]diazenyl]-2-methylphenyl]sulfonylamino]propan-2-yl] decanedioate is [C-]#[N+]c1c(C)c(/N=N/c2ccc(S(=O)(=O)NCC(C)OC(=O)CCCCCCCCC(=O)OC(C)CNS(=O)(=O)c3ccc(/N=N/c4c(C)c(C#N)c(O)n(CC(CC)CCCC)c4=O)cc3C)c(C)c2)c(=O)n(CC(CC)CCCC)c1O.
What is the InChIKey of 1-O-[1-[[4-[[5-cyano-1-(2-ethylhexyl)-6-hydroxy-4-methyl-2-oxo-3-pyridinyl]diazenyl]-2-methylphenyl]sulfonylamino]propan-2-yl] 10-O-[1-[[4-[[1-(2-ethylhexyl)-6-hydroxy-5-isocyano-4-methyl-2-oxo-3-pyridinyl]diazenyl]-2-methylphenyl]sulfonylamino]propan-2-yl] decanedioate?
The InChIKey is LRIBZXYYOOEKGM-QHPKXGADSA-N. The full InChI is InChI=1S/C60H84N10O12S2/c1-12-16-24-45(14-3)37-69-57(73)49(34-61)43(9)55(59(69)75)67-65-47-28-30-50(39(5)32-47)83(77,78)63-35-41(7)81-52(71)26-22-20-18-19-21-23-27-53(72)82-42(8)36-64-84(79,80)51-31-29-48(33-40(51)6)66-68-56-44(10)54(62-11)58(74)70(60(56)76)38-46(15-4)25-17-13-2/h28-33,41-42,45-46,63-64,73-74H,12-27,35-38H2,1-10H3/b67-65+,68-66+.
What are the key properties of 1-O-[1-[[4-[[5-cyano-1-(2-ethylhexyl)-6-hydroxy-4-methyl-2-oxo-3-pyridinyl]diazenyl]-2-methylphenyl]sulfonylamino]propan-2-yl] 10-O-[1-[[4-[[1-(2-ethylhexyl)-6-hydroxy-5-isocyano-4-methyl-2-oxo-3-pyridinyl]diazenyl]-2-methylphenyl]sulfonylamino]propan-2-yl] decanedioate?
1-O-[1-[[4-[[5-cyano-1-(2-ethylhexyl)-6-hydroxy-4-methyl-2-oxo-3-pyridinyl]diazenyl]-2-methylphenyl]sulfonylamino]propan-2-yl] 10-O-[1-[[4-[[1-(2-ethylhexyl)-6-hydroxy-5-isocyano-4-methyl-2-oxo-3-pyridinyl]diazenyl]-2-methylphenyl]sulfonylamino]propan-2-yl] decanedioate has a molecular weight of 1201.52 g/mol, XLogP of 12.58, 35 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[1-[[4-[[5-cyano-1-(2-ethylhexyl)-6-hydroxy-4-methyl-2-oxo-3-pyridinyl]diazenyl]-2-methylphenyl]sulfonylamino]propan-2-yl] 10-O-[1-[[4-[[1-(2-ethylhexyl)-6-hydroxy-5-isocyano-4-methyl-2-oxo-3-pyridinyl]diazenyl]-2-methylphenyl]sulfonylamino]propan-2-yl] decanedioate is sourced from PubChem (CID 164776782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).