dimethyl 6-amino-5-cyano-1-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate

C30H28N6O4 — CID 168643092

IUPACdimethyl 6-amino-5-cyano-1-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(/N=N/c3ccc(N(C)C)cc3)cc2)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C30H28N6O4/c1-35(2)22-14-10-20(11-15-22)33-34-21-12-16-23(17-13-21)36-27(30(38)40-4)26(29(37)39-3)25(24(18-31)28(36)32)19-8-6-5-7-9-19/h5-17,25H,32H2,1-4H3/b34-33+
InChIKeyNDDCARGCAPIZTO-JEIPZWNWSA-N
MW536.59 g/mol
LogP5.07
Rot. Bonds7

About dimethyl 6-amino-5-cyano-1-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate

dimethyl 6-amino-5-cyano-1-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate (PubChem CID 168643092) has the molecular formula C30H28N6O4 and a molecular weight of 536.59 g/mol. Its IUPAC name is dimethyl 6-amino-5-cyano-1-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-amino-5-cyano-1-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
PubChem CID168643092
Molecular FormulaC30H28N6O4
Molecular Weight536.59 g/mol
Exact Mass536.22
IUPAC Namedimethyl 6-amino-5-cyano-1-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(/N=N/c3ccc(N(C)C)cc3)cc2)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C30H28N6O4/c1-35(2)22-14-10-20(11-15-22)33-34-21-12-16-23(17-13-21)36-27(30(38)40-4)26(29(37)39-3)25(24(18-31)28(36)32)19-8-6-5-7-9-19/h5-17,25H,32H2,1-4H3/b34-33+
InChIKeyNDDCARGCAPIZTO-JEIPZWNWSA-N
XLogP5.07
TPSA133.61 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.59
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze dimethyl 6-amino-5-cyano-1-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate with MolForge

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Related Compounds

dimethyl 6-amino-1-[4-[benzoyl(methyl)amino]phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644459
dimethyl 6-amino-5-cyano-4-phenyl-1-[4-(4-phenylphenyl)phenyl]-4H-pyridine-2,3-dicarboxylate
CID 168641655
dimethyl 6-amino-1-(4-carbonochloridoylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644691
dimethyl 6-amino-5-cyano-1-[5-(dimethylamino)-2-methylphenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168642026
[4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]phenyl]boronic acid
CID 168641208
dimethyl 1-(4-acetamidophenyl)-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641372
dimethyl 6-amino-5-cyano-4-phenyl-1-[4-(2-phenylpropan-2-yl)phenyl]-4H-pyridine-2,3-dicarboxylate
CID 168645333
dimethyl 6-amino-5-cyano-1-(4-methylsulfonylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168600898
2-[4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]phenyl]acetic acid
CID 168645795
dimethyl 6-amino-5-cyano-1-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643572
dimethyl 6-amino-5-cyano-1-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168642386
dimethyl 6-amino-5-cyano-1-[4-(4-methylpiperazin-1-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641225

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-amino-5-cyano-1-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The IUPAC name of dimethyl 6-amino-5-cyano-1-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate (CID 168643092) is dimethyl 6-amino-5-cyano-1-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 6-amino-5-cyano-1-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 6-amino-5-cyano-1-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(/N=N/c3ccc(N(C)C)cc3)cc2)C(N)=C(C#N)C1c1ccccc1.
What is the InChIKey of dimethyl 6-amino-5-cyano-1-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The InChIKey is NDDCARGCAPIZTO-JEIPZWNWSA-N. The full InChI is InChI=1S/C30H28N6O4/c1-35(2)22-14-10-20(11-15-22)33-34-21-12-16-23(17-13-21)36-27(30(38)40-4)26(29(37)39-3)25(24(18-31)28(36)32)19-8-6-5-7-9-19/h5-17,25H,32H2,1-4H3/b34-33+.
What are the key properties of dimethyl 6-amino-5-cyano-1-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
dimethyl 6-amino-5-cyano-1-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate has a molecular weight of 536.59 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-amino-5-cyano-1-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 168643092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).