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

C31H28N6O5 — CID 168643459

IUPACdimethyl 6-amino-5-cyano-1-[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCCOc1ccc(-n2nc3cc(C)c(N4C(N)=C(C#N)C(c5ccccc5)C(C(=O)OC)=C4C(=O)OC)cc3n2)cc1
InChIInChI=1S/C31H28N6O5/c1-5-42-21-13-11-20(12-14-21)37-34-23-15-18(2)25(16-24(23)35-37)36-28(31(39)41-4)27(30(38)40-3)26(22(17-32)29(36)33)19-9-7-6-8-10-19/h6-16,26H,5,33H2,1-4H3
InChIKeyRJJNBWPUFPIUDV-UHFFFAOYSA-N
MW564.60 g/mol
LogP4.03
Rot. Bonds7

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

dimethyl 6-amino-5-cyano-1-[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]-4-phenyl-4H-pyridine-2,3-dicarboxylate (PubChem CID 168643459) has the molecular formula C31H28N6O5 and a molecular weight of 564.60 g/mol. Its IUPAC name is dimethyl 6-amino-5-cyano-1-[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]-4-phenyl-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-amino-5-cyano-1-[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
PubChem CID168643459
Molecular FormulaC31H28N6O5
Molecular Weight564.60 g/mol
Exact Mass564.21
IUPAC Namedimethyl 6-amino-5-cyano-1-[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCCOc1ccc(-n2nc3cc(C)c(N4C(N)=C(C#N)C(c5ccccc5)C(C(=O)OC)=C4C(=O)OC)cc3n2)cc1
InChIInChI=1S/C31H28N6O5/c1-5-42-21-13-11-20(12-14-21)37-34-23-15-18(2)25(16-24(23)35-37)36-28(31(39)41-4)27(30(38)40-3)26(22(17-32)29(36)33)19-9-7-6-8-10-19/h6-16,26H,5,33H2,1-4H3
InChIKeyRJJNBWPUFPIUDV-UHFFFAOYSA-N
XLogP4.03
TPSA145.59 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.60
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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

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Related Compounds

dimethyl 6-amino-5-cyano-1-(2-ethoxyphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641301
dimethyl 6-amino-5-cyano-1-(5-ethoxy-2-nitrophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641484
dimethyl 6-amino-5-cyano-1-(4-ethoxy-3-fluorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168642942
dimethyl 6-amino-5-cyano-1-(2-ethylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643443
dimethyl 6-amino-5-cyano-1-[5-(dimethylamino)-2-methylphenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168642026
dimethyl 6-amino-5-cyano-1-[2-methyl-4-(propanoylamino)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168642095
dimethyl 6-amino-5-cyano-1-(3-cyano-4-methylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641109
dimethyl 6-amino-5-cyano-4-phenyl-1-quinolin-8-yl-4H-pyridine-2,3-dicarboxylate
CID 168645607
dimethyl 6-amino-1-(3-chloro-4-methylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641270
dimethyl 6-amino-5-cyano-1-(4-methoxy-2-methoxycarbonylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641452
dimethyl 6-amino-5-cyano-1-[3-(ethoxycarbonylamino)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168642137
dimethyl 6-amino-5-cyano-1-(3-methylbenzimidazol-5-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641624

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-amino-5-cyano-1-[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The IUPAC name of dimethyl 6-amino-5-cyano-1-[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]-4-phenyl-4H-pyridine-2,3-dicarboxylate (CID 168643459) is dimethyl 6-amino-5-cyano-1-[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]-4-phenyl-4H-pyridine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 6-amino-5-cyano-1-[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 6-amino-5-cyano-1-[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]-4-phenyl-4H-pyridine-2,3-dicarboxylate is CCOc1ccc(-n2nc3cc(C)c(N4C(N)=C(C#N)C(c5ccccc5)C(C(=O)OC)=C4C(=O)OC)cc3n2)cc1.
What is the InChIKey of dimethyl 6-amino-5-cyano-1-[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The InChIKey is RJJNBWPUFPIUDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N6O5/c1-5-42-21-13-11-20(12-14-21)37-34-23-15-18(2)25(16-24(23)35-37)36-28(31(39)41-4)27(30(38)40-3)26(22(17-32)29(36)33)19-9-7-6-8-10-19/h6-16,26H,5,33H2,1-4H3.
What are the key properties of dimethyl 6-amino-5-cyano-1-[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
dimethyl 6-amino-5-cyano-1-[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]-4-phenyl-4H-pyridine-2,3-dicarboxylate has a molecular weight of 564.60 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-amino-5-cyano-1-[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]-4-phenyl-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 168643459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).