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

C31H28N4O5 — CID 168642032

IUPACdimethyl 6-amino-5-cyano-1-[4-methyl-3-[(3-methylbenzoyl)amino]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(C)c(NC(=O)c3cccc(C)c3)c2)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C31H28N4O5/c1-18-9-8-12-21(15-18)29(36)34-24-16-22(14-13-19(24)2)35-27(31(38)40-4)26(30(37)39-3)25(23(17-32)28(35)33)20-10-6-5-7-11-20/h5-16,25H,33H2,1-4H3,(H,34,36)
InChIKeySALXTZVCVVNEDX-UHFFFAOYSA-N
MW536.59 g/mol
LogP4.45
Rot. Bonds6

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

dimethyl 6-amino-5-cyano-1-[4-methyl-3-[(3-methylbenzoyl)amino]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate (PubChem CID 168642032) has the molecular formula C31H28N4O5 and a molecular weight of 536.59 g/mol. Its IUPAC name is dimethyl 6-amino-5-cyano-1-[4-methyl-3-[(3-methylbenzoyl)amino]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-amino-5-cyano-1-[4-methyl-3-[(3-methylbenzoyl)amino]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
PubChem CID168642032
Molecular FormulaC31H28N4O5
Molecular Weight536.59 g/mol
Exact Mass536.21
IUPAC Namedimethyl 6-amino-5-cyano-1-[4-methyl-3-[(3-methylbenzoyl)amino]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(C)c(NC(=O)c3cccc(C)c3)c2)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C31H28N4O5/c1-18-9-8-12-21(15-18)29(36)34-24-16-22(14-13-19(24)2)35-27(31(38)40-4)26(30(37)39-3)25(23(17-32)28(35)33)20-10-6-5-7-11-20/h5-16,25H,33H2,1-4H3,(H,34,36)
InChIKeySALXTZVCVVNEDX-UHFFFAOYSA-N
XLogP4.45
TPSA134.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.59
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

dimethyl 6-amino-1-(3-benzamido-4-methoxyphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168642027
dimethyl 6-amino-5-cyano-1-(3-cyano-4-methylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641109
dimethyl 6-amino-1-(3-chloro-4-methylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641270
dimethyl 1-(3-acetylphenyl)-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645874
dimethyl 6-amino-1-[3-(benzylcarbamoyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644225
dimethyl 6-amino-5-cyano-1-[4-[(2,5-dimethylphenyl)sulfamoyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643352
dimethyl 6-amino-5-cyano-1-(4-methyl-3-sulfamoylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645721
dimethyl 6-amino-1-[3-chloro-4-(2,5-dimethylphenoxy)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644775
5-[[3-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]benzoyl]amino]-2-hydroxybenzoic acid
CID 168644495
dimethyl 6-amino-5-cyano-1-[4-(3-methoxycarbonylphenyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643329
dimethyl 6-amino-1-(3-bromophenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168600942
dimethyl 6-amino-5-cyano-1-(3,4-dichlorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168600937

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-amino-5-cyano-1-[4-methyl-3-[(3-methylbenzoyl)amino]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The IUPAC name of dimethyl 6-amino-5-cyano-1-[4-methyl-3-[(3-methylbenzoyl)amino]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate (CID 168642032) is dimethyl 6-amino-5-cyano-1-[4-methyl-3-[(3-methylbenzoyl)amino]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 6-amino-5-cyano-1-[4-methyl-3-[(3-methylbenzoyl)amino]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 6-amino-5-cyano-1-[4-methyl-3-[(3-methylbenzoyl)amino]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(C)c(NC(=O)c3cccc(C)c3)c2)C(N)=C(C#N)C1c1ccccc1.
What is the InChIKey of dimethyl 6-amino-5-cyano-1-[4-methyl-3-[(3-methylbenzoyl)amino]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The InChIKey is SALXTZVCVVNEDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N4O5/c1-18-9-8-12-21(15-18)29(36)34-24-16-22(14-13-19(24)2)35-27(31(38)40-4)26(30(37)39-3)25(23(17-32)28(35)33)20-10-6-5-7-11-20/h5-16,25H,33H2,1-4H3,(H,34,36).
What are the key properties of dimethyl 6-amino-5-cyano-1-[4-methyl-3-[(3-methylbenzoyl)amino]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
dimethyl 6-amino-5-cyano-1-[4-methyl-3-[(3-methylbenzoyl)amino]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate has a molecular weight of 536.59 g/mol, XLogP of 4.45, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-amino-5-cyano-1-[4-methyl-3-[(3-methylbenzoyl)amino]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 168642032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).