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

C30H26N4O5 — CID 168644225

IUPACdimethyl 6-amino-1-[3-(benzylcarbamoyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cccc(C(=O)NCc3ccccc3)c2)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C30H26N4O5/c1-38-29(36)25-24(20-12-7-4-8-13-20)23(17-31)27(32)34(26(25)30(37)39-2)22-15-9-14-21(16-22)28(35)33-18-19-10-5-3-6-11-19/h3-16,24H,18,32H2,1-2H3,(H,33,35)
InChIKeyDRYUBFPLEUPWLL-UHFFFAOYSA-N
MW522.56 g/mol
LogP3.51
Rot. Bonds7

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

dimethyl 6-amino-1-[3-(benzylcarbamoyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate (PubChem CID 168644225) has the molecular formula C30H26N4O5 and a molecular weight of 522.56 g/mol. Its IUPAC name is dimethyl 6-amino-1-[3-(benzylcarbamoyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-amino-1-[3-(benzylcarbamoyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
PubChem CID168644225
Molecular FormulaC30H26N4O5
Molecular Weight522.56 g/mol
Exact Mass522.19
IUPAC Namedimethyl 6-amino-1-[3-(benzylcarbamoyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cccc(C(=O)NCc3ccccc3)c2)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C30H26N4O5/c1-38-29(36)25-24(20-12-7-4-8-13-20)23(17-31)27(32)34(26(25)30(37)39-2)22-15-9-14-21(16-22)28(35)33-18-19-10-5-3-6-11-19/h3-16,24H,18,32H2,1-2H3,(H,33,35)
InChIKeyDRYUBFPLEUPWLL-UHFFFAOYSA-N
XLogP3.51
TPSA134.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.56
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze dimethyl 6-amino-1-[3-(benzylcarbamoyl)phenyl]-5-cyano-4-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-[3-(2,2,2-trifluoroethylcarbamoyl)phenyl]-4H-pyridine-2,3-dicarboxylate
CID 168643368
dimethyl 1-(3-acetylphenyl)-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645874
dimethyl 6-amino-5-cyano-4-phenyl-1-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]-4H-pyridine-2,3-dicarboxylate
CID 168643091
dimethyl 6-amino-1-(3-bromophenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168600942
dimethyl 6-amino-5-cyano-1-(3-cyano-4-methylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641109
dimethyl 6-amino-5-cyano-1-[4-(3-methoxycarbonylphenyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643329
dimethyl 6-amino-5-cyano-1-[4-methyl-3-[(3-methylbenzoyl)amino]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168642032
dimethyl 6-amino-5-cyano-1-[3-(2-methylprop-2-enoxy)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168642138
2-[4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]phenyl]acetic acid
CID 168645795
dimethyl 6-amino-1-(3-benzamido-4-methoxyphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168642027
dimethyl 6-amino-1-[4-chloro-3-(ethylcarbamoyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641721
dimethyl 6-amino-1-[3,5-bis(propan-2-yloxycarbonyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645628

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-amino-1-[3-(benzylcarbamoyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The IUPAC name of dimethyl 6-amino-1-[3-(benzylcarbamoyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate (CID 168644225) is dimethyl 6-amino-1-[3-(benzylcarbamoyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 6-amino-1-[3-(benzylcarbamoyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 6-amino-1-[3-(benzylcarbamoyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cccc(C(=O)NCc3ccccc3)c2)C(N)=C(C#N)C1c1ccccc1.
What is the InChIKey of dimethyl 6-amino-1-[3-(benzylcarbamoyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The InChIKey is DRYUBFPLEUPWLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N4O5/c1-38-29(36)25-24(20-12-7-4-8-13-20)23(17-31)27(32)34(26(25)30(37)39-2)22-15-9-14-21(16-22)28(35)33-18-19-10-5-3-6-11-19/h3-16,24H,18,32H2,1-2H3,(H,33,35).
What are the key properties of dimethyl 6-amino-1-[3-(benzylcarbamoyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?
dimethyl 6-amino-1-[3-(benzylcarbamoyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate has a molecular weight of 522.56 g/mol, XLogP of 3.51, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-amino-1-[3-(benzylcarbamoyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 168644225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).