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

C33H32N4O6 — CID 168643380

IUPACdimethyl 6-amino-5-cyano-1-[2-[2-(3,4-dimethylphenoxy)ethylcarbamoyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccccc2C(=O)NCCOc2ccc(C)c(C)c2)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C33H32N4O6/c1-20-14-15-23(18-21(20)2)43-17-16-36-31(38)24-12-8-9-13-26(24)37-29(33(40)42-4)28(32(39)41-3)27(25(19-34)30(37)35)22-10-6-5-7-11-22/h5-15,18,27H,16-17,35H2,1-4H3,(H,36,38)
InChIKeyUJAFTETZPDMLHF-UHFFFAOYSA-N
MW580.64 g/mol
LogP4.01
Rot. Bonds9

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

dimethyl 6-amino-5-cyano-1-[2-[2-(3,4-dimethylphenoxy)ethylcarbamoyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate (PubChem CID 168643380) has the molecular formula C33H32N4O6 and a molecular weight of 580.64 g/mol. Its IUPAC name is dimethyl 6-amino-5-cyano-1-[2-[2-(3,4-dimethylphenoxy)ethylcarbamoyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-amino-5-cyano-1-[2-[2-(3,4-dimethylphenoxy)ethylcarbamoyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
PubChem CID168643380
Molecular FormulaC33H32N4O6
Molecular Weight580.64 g/mol
Exact Mass580.23
IUPAC Namedimethyl 6-amino-5-cyano-1-[2-[2-(3,4-dimethylphenoxy)ethylcarbamoyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccccc2C(=O)NCCOc2ccc(C)c(C)c2)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C33H32N4O6/c1-20-14-15-23(18-21(20)2)43-17-16-36-31(38)24-12-8-9-13-26(24)37-29(33(40)42-4)28(32(39)41-3)27(25(19-34)30(37)35)22-10-6-5-7-11-22/h5-15,18,27H,16-17,35H2,1-4H3,(H,36,38)
InChIKeyUJAFTETZPDMLHF-UHFFFAOYSA-N
XLogP4.01
TPSA143.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.64
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

dimethyl 6-amino-5-cyano-1-[3-(2-methoxyethylcarbamoyl)-2-methylphenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168642398
dimethyl 6-amino-5-cyano-1-[2-[(2-methylphenyl)carbamoyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641277
dimethyl 6-amino-5-cyano-1-[2-[(3,5-dimethylphenyl)carbamoyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644192
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-(2-ethylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643443
dimethyl 6-amino-1-(4-chloro-2-methoxycarbonylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645484
dimethyl 6-amino-1-[2-chloro-5-(propylcarbamoyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168642612
dimethyl 6-amino-1-(4-bromo-2-chlorophenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168600916
dimethyl 6-amino-5-cyano-1-[3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643881
dimethyl 6-amino-5-cyano-1-[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643459
dimethyl 6-amino-1-(2-carbamoyl-4,5-dimethoxyphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644297
dimethyl 6-amino-1-[4-bromo-2-(pyridine-2-carbonyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641308

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-amino-5-cyano-1-[2-[2-(3,4-dimethylphenoxy)ethylcarbamoyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The IUPAC name of dimethyl 6-amino-5-cyano-1-[2-[2-(3,4-dimethylphenoxy)ethylcarbamoyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate (CID 168643380) is dimethyl 6-amino-5-cyano-1-[2-[2-(3,4-dimethylphenoxy)ethylcarbamoyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 6-amino-5-cyano-1-[2-[2-(3,4-dimethylphenoxy)ethylcarbamoyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 6-amino-5-cyano-1-[2-[2-(3,4-dimethylphenoxy)ethylcarbamoyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccccc2C(=O)NCCOc2ccc(C)c(C)c2)C(N)=C(C#N)C1c1ccccc1.
What is the InChIKey of dimethyl 6-amino-5-cyano-1-[2-[2-(3,4-dimethylphenoxy)ethylcarbamoyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The InChIKey is UJAFTETZPDMLHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N4O6/c1-20-14-15-23(18-21(20)2)43-17-16-36-31(38)24-12-8-9-13-26(24)37-29(33(40)42-4)28(32(39)41-3)27(25(19-34)30(37)35)22-10-6-5-7-11-22/h5-15,18,27H,16-17,35H2,1-4H3,(H,36,38).
What are the key properties of dimethyl 6-amino-5-cyano-1-[2-[2-(3,4-dimethylphenoxy)ethylcarbamoyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
dimethyl 6-amino-5-cyano-1-[2-[2-(3,4-dimethylphenoxy)ethylcarbamoyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate has a molecular weight of 580.64 g/mol, XLogP of 4.01, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-amino-5-cyano-1-[2-[2-(3,4-dimethylphenoxy)ethylcarbamoyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 168643380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).