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

C30H24N6O4 — CID 168645028

IUPACdimethyl 6-amino-5-cyano-4-phenyl-1-[4-(5-phenyltriazol-1-yl)phenyl]-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(-n3nncc3-c3ccccc3)cc2)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C30H24N6O4/c1-39-29(37)26-25(20-11-7-4-8-12-20)23(17-31)28(32)35(27(26)30(38)40-2)21-13-15-22(16-14-21)36-24(18-33-34-36)19-9-5-3-6-10-19/h3-16,18,25H,32H2,1-2H3
InChIKeyFBIHARCNLKTOLA-UHFFFAOYSA-N
MW532.56 g/mol
LogP3.83
Rot. Bonds6

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

dimethyl 6-amino-5-cyano-4-phenyl-1-[4-(5-phenyltriazol-1-yl)phenyl]-4H-pyridine-2,3-dicarboxylate (PubChem CID 168645028) has the molecular formula C30H24N6O4 and a molecular weight of 532.56 g/mol. Its IUPAC name is dimethyl 6-amino-5-cyano-4-phenyl-1-[4-(5-phenyltriazol-1-yl)phenyl]-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-amino-5-cyano-4-phenyl-1-[4-(5-phenyltriazol-1-yl)phenyl]-4H-pyridine-2,3-dicarboxylate
PubChem CID168645028
Molecular FormulaC30H24N6O4
Molecular Weight532.56 g/mol
Exact Mass532.19
IUPAC Namedimethyl 6-amino-5-cyano-4-phenyl-1-[4-(5-phenyltriazol-1-yl)phenyl]-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(-n3nncc3-c3ccccc3)cc2)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C30H24N6O4/c1-39-29(37)26-25(20-11-7-4-8-12-20)23(17-31)28(32)35(27(26)30(38)40-2)21-13-15-22(16-14-21)36-24(18-33-34-36)19-9-5-3-6-10-19/h3-16,18,25H,32H2,1-2H3
InChIKeyFBIHARCNLKTOLA-UHFFFAOYSA-N
XLogP3.83
TPSA136.36 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.56
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

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Launch Full Analysis

Related Compounds

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
[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-1-[4-(3-methoxycarbonylphenyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643329
dimethyl 6-amino-5-cyano-4-phenyl-1-[4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-4H-pyridine-2,3-dicarboxylate
CID 168645785
dimethyl 6-amino-5-cyano-1-(4-methylsulfonylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168600898
dimethyl 6-amino-5-cyano-4-phenyl-1-[4-(2-phenylpropan-2-yl)phenyl]-4H-pyridine-2,3-dicarboxylate
CID 168645333
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-(3,4-dichlorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168600937
dimethyl 6-amino-5-cyano-1-(4-hydroxy-3,5-diphenylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645089
dimethyl 4-[4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]phenyl]-2,6-dimethylpyridine-3,5-dicarboxylate
CID 168644816

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-amino-5-cyano-4-phenyl-1-[4-(5-phenyltriazol-1-yl)phenyl]-4H-pyridine-2,3-dicarboxylate?
The IUPAC name of dimethyl 6-amino-5-cyano-4-phenyl-1-[4-(5-phenyltriazol-1-yl)phenyl]-4H-pyridine-2,3-dicarboxylate (CID 168645028) is dimethyl 6-amino-5-cyano-4-phenyl-1-[4-(5-phenyltriazol-1-yl)phenyl]-4H-pyridine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 6-amino-5-cyano-4-phenyl-1-[4-(5-phenyltriazol-1-yl)phenyl]-4H-pyridine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 6-amino-5-cyano-4-phenyl-1-[4-(5-phenyltriazol-1-yl)phenyl]-4H-pyridine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(-n3nncc3-c3ccccc3)cc2)C(N)=C(C#N)C1c1ccccc1.
What is the InChIKey of dimethyl 6-amino-5-cyano-4-phenyl-1-[4-(5-phenyltriazol-1-yl)phenyl]-4H-pyridine-2,3-dicarboxylate?
The InChIKey is FBIHARCNLKTOLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N6O4/c1-39-29(37)26-25(20-11-7-4-8-12-20)23(17-31)28(32)35(27(26)30(38)40-2)21-13-15-22(16-14-21)36-24(18-33-34-36)19-9-5-3-6-10-19/h3-16,18,25H,32H2,1-2H3.
What are the key properties of dimethyl 6-amino-5-cyano-4-phenyl-1-[4-(5-phenyltriazol-1-yl)phenyl]-4H-pyridine-2,3-dicarboxylate?
dimethyl 6-amino-5-cyano-4-phenyl-1-[4-(5-phenyltriazol-1-yl)phenyl]-4H-pyridine-2,3-dicarboxylate has a molecular weight of 532.56 g/mol, XLogP of 3.83, 6 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-4-phenyl-1-[4-(5-phenyltriazol-1-yl)phenyl]-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 168645028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).