ethyl 5-cyano-6-[(3-cyano-5-ethoxycarbonyl-6-methyl-4-pyridin-4-yl-2-pyridinyl)diazenyl]-2-methyl-4-pyridin-4-ylpyridine-3-carboxylate

C30H24N8O4 — CID 70675449

IUPACethyl 5-cyano-6-[(3-cyano-5-ethoxycarbonyl-6-methyl-4-pyridin-4-yl-2-pyridinyl)diazenyl]-2-methyl-4-pyridin-4-ylpyridine-3-carboxylate
SMILESCCOC(=O)c1c(C)nc(/N=N/c2nc(C)c(C(=O)OCC)c(-c3ccncc3)c2C#N)c(C#N)c1-c1ccncc1
InChIInChI=1S/C30H24N8O4/c1-5-41-29(39)23-17(3)35-27(21(15-31)25(23)19-7-11-33-12-8-19)37-38-28-22(16-32)26(20-9-13-34-14-10-20)24(18(4)36-28)30(40)42-6-2/h7-14H,5-6H2,1-4H3/b38-37+
InChIKeyURNKDCPOUILZPN-HEFFKOSUSA-N
MW560.57 g/mol
LogP5.73
Rot. Bonds8

About ethyl 5-cyano-6-[(3-cyano-5-ethoxycarbonyl-6-methyl-4-pyridin-4-yl-2-pyridinyl)diazenyl]-2-methyl-4-pyridin-4-ylpyridine-3-carboxylate

ethyl 5-cyano-6-[(3-cyano-5-ethoxycarbonyl-6-methyl-4-pyridin-4-yl-2-pyridinyl)diazenyl]-2-methyl-4-pyridin-4-ylpyridine-3-carboxylate (PubChem CID 70675449) has the molecular formula C30H24N8O4 and a molecular weight of 560.57 g/mol. Its IUPAC name is ethyl 5-cyano-6-[(3-cyano-5-ethoxycarbonyl-6-methyl-4-pyridin-4-yl-2-pyridinyl)diazenyl]-2-methyl-4-pyridin-4-ylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-6-[(3-cyano-5-ethoxycarbonyl-6-methyl-4-pyridin-4-yl-2-pyridinyl)diazenyl]-2-methyl-4-pyridin-4-ylpyridine-3-carboxylate
PubChem CID70675449
Molecular FormulaC30H24N8O4
Molecular Weight560.57 g/mol
Exact Mass560.19
IUPAC Nameethyl 5-cyano-6-[(3-cyano-5-ethoxycarbonyl-6-methyl-4-pyridin-4-yl-2-pyridinyl)diazenyl]-2-methyl-4-pyridin-4-ylpyridine-3-carboxylate
SMILESCCOC(=O)c1c(C)nc(/N=N/c2nc(C)c(C(=O)OCC)c(-c3ccncc3)c2C#N)c(C#N)c1-c1ccncc1
InChIInChI=1S/C30H24N8O4/c1-5-41-29(39)23-17(3)35-27(21(15-31)25(23)19-7-11-33-12-8-19)37-38-28-22(16-32)26(20-9-13-34-14-10-20)24(18(4)36-28)30(40)42-6-2/h7-14H,5-6H2,1-4H3/b38-37+
InChIKeyURNKDCPOUILZPN-HEFFKOSUSA-N
XLogP5.73
TPSA176.46 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500560.57
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze ethyl 5-cyano-6-[(3-cyano-5-ethoxycarbonyl-6-methyl-4-pyridin-4-yl-2-pyridinyl)diazenyl]-2-methyl-4-pyridin-4-ylpyridine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 5-cyano-4-(4-hydroxyphenyl)-6-methoxy-2-methylpyridine-3-carboxylate
CID 139227066
ethyl 4-(4-bromophenyl)-5-cyano-6-methoxy-2-methylpyridine-3-carboxylate
CID 57328153
tetraethyl 4-pyridin-4-ylpyridine-2,3,5,6-tetracarboxylate
CID 4086243
ethyl 3-cyano-2-oxo-6-pyridin-4-yl-1H-pyridine-4-carboxylate
CID 165453183
ethyl 3,5-dicyano-2-hydroxy-4,6-diphenylbenzoate
CID 100964726
diethyl 4-amino-3,5-dicyano-6-phenylbenzene-1,2-dicarboxylate
CID 102230049
ethyl 6-[(1-benzylpiperidin-4-yl)methylamino]-5-cyano-2-methyl-4-phenylpyridine-3-carboxylate
CID 155559537
ethyl 3-amino-2,4-dicyano-5,6-diphenylbenzoate
CID 139180404
ethyl 4-(4-chlorophenyl)-5-cyano-2-hydroxy-6-sulfanylidene-1H-pyridine-3-carboxylate
CID 176980515
tert-butyl 5-cyano-6-(2,2-dimethylpropyl)-2-methyl-4-(4-methylphenyl)pyridine-3-carboxylate
CID 51050834
ethyl 5-cyano-6-[[(1R,2S)-1-hydroxy-2-methylsulfanylcyclohexyl]methylsulfanyl]-2-methyl-4-phenylpyridine-3-carboxylate
CID 1308896
ethyl 2-fluoro-3,6-dipyridin-4-ylbenzoate
CID 46317978

Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-6-[(3-cyano-5-ethoxycarbonyl-6-methyl-4-pyridin-4-yl-2-pyridinyl)diazenyl]-2-methyl-4-pyridin-4-ylpyridine-3-carboxylate?
The IUPAC name of ethyl 5-cyano-6-[(3-cyano-5-ethoxycarbonyl-6-methyl-4-pyridin-4-yl-2-pyridinyl)diazenyl]-2-methyl-4-pyridin-4-ylpyridine-3-carboxylate (CID 70675449) is ethyl 5-cyano-6-[(3-cyano-5-ethoxycarbonyl-6-methyl-4-pyridin-4-yl-2-pyridinyl)diazenyl]-2-methyl-4-pyridin-4-ylpyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-cyano-6-[(3-cyano-5-ethoxycarbonyl-6-methyl-4-pyridin-4-yl-2-pyridinyl)diazenyl]-2-methyl-4-pyridin-4-ylpyridine-3-carboxylate?
The canonical SMILES for ethyl 5-cyano-6-[(3-cyano-5-ethoxycarbonyl-6-methyl-4-pyridin-4-yl-2-pyridinyl)diazenyl]-2-methyl-4-pyridin-4-ylpyridine-3-carboxylate is CCOC(=O)c1c(C)nc(/N=N/c2nc(C)c(C(=O)OCC)c(-c3ccncc3)c2C#N)c(C#N)c1-c1ccncc1.
What is the InChIKey of ethyl 5-cyano-6-[(3-cyano-5-ethoxycarbonyl-6-methyl-4-pyridin-4-yl-2-pyridinyl)diazenyl]-2-methyl-4-pyridin-4-ylpyridine-3-carboxylate?
The InChIKey is URNKDCPOUILZPN-HEFFKOSUSA-N. The full InChI is InChI=1S/C30H24N8O4/c1-5-41-29(39)23-17(3)35-27(21(15-31)25(23)19-7-11-33-12-8-19)37-38-28-22(16-32)26(20-9-13-34-14-10-20)24(18(4)36-28)30(40)42-6-2/h7-14H,5-6H2,1-4H3/b38-37+.
What are the key properties of ethyl 5-cyano-6-[(3-cyano-5-ethoxycarbonyl-6-methyl-4-pyridin-4-yl-2-pyridinyl)diazenyl]-2-methyl-4-pyridin-4-ylpyridine-3-carboxylate?
ethyl 5-cyano-6-[(3-cyano-5-ethoxycarbonyl-6-methyl-4-pyridin-4-yl-2-pyridinyl)diazenyl]-2-methyl-4-pyridin-4-ylpyridine-3-carboxylate has a molecular weight of 560.57 g/mol, XLogP of 5.73, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-6-[(3-cyano-5-ethoxycarbonyl-6-methyl-4-pyridin-4-yl-2-pyridinyl)diazenyl]-2-methyl-4-pyridin-4-ylpyridine-3-carboxylate is sourced from PubChem (CID 70675449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).