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

C26H25ClN4O5 — CID 168642612

IUPACdimethyl 6-amino-1-[2-chloro-5-(propylcarbamoyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCCCNC(=O)c1ccc(Cl)c(N2C(N)=C(C#N)C(c3ccccc3)C(C(=O)OC)=C2C(=O)OC)c1
InChIInChI=1S/C26H25ClN4O5/c1-4-12-30-24(32)16-10-11-18(27)19(13-16)31-22(26(34)36-3)21(25(33)35-2)20(17(14-28)23(31)29)15-8-6-5-7-9-15/h5-11,13,20H,4,12,29H2,1-3H3,(H,30,32)
InChIKeyRENREYAZIKMWCW-UHFFFAOYSA-N
MW508.96 g/mol
LogP3.38
Rot. Bonds7

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

dimethyl 6-amino-1-[2-chloro-5-(propylcarbamoyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate (PubChem CID 168642612) has the molecular formula C26H25ClN4O5 and a molecular weight of 508.96 g/mol. Its IUPAC name is dimethyl 6-amino-1-[2-chloro-5-(propylcarbamoyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-amino-1-[2-chloro-5-(propylcarbamoyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
PubChem CID168642612
Molecular FormulaC26H25ClN4O5
Molecular Weight508.96 g/mol
Exact Mass508.15
IUPAC Namedimethyl 6-amino-1-[2-chloro-5-(propylcarbamoyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCCCNC(=O)c1ccc(Cl)c(N2C(N)=C(C#N)C(c3ccccc3)C(C(=O)OC)=C2C(=O)OC)c1
InChIInChI=1S/C26H25ClN4O5/c1-4-12-30-24(32)16-10-11-18(27)19(13-16)31-22(26(34)36-3)21(25(33)35-2)20(17(14-28)23(31)29)15-8-6-5-7-9-15/h5-11,13,20H,4,12,29H2,1-3H3,(H,30,32)
InChIKeyRENREYAZIKMWCW-UHFFFAOYSA-N
XLogP3.38
TPSA134.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.96
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

3-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-4-chlorobenzoic acid
CID 168645645
dimethyl 6-amino-1-[2-chloro-5-(pyrrolidine-1-carbonyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643044
3-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-4,5-dichlorobenzoic acid
CID 168642547
dimethyl 6-amino-1-[4-chloro-3-(ethylcarbamoyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641721
dimethyl 6-amino-5-cyano-1-(2-ethylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643443
dimethyl 6-amino-1-(4-bromo-2-chlorophenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168600916
dimethyl 6-amino-1-(2-chloro-4-methylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168600929
dimethyl 6-amino-1-(5-chloro-4-cyano-2-iodophenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644904
dimethyl 6-amino-1-(4-chloro-2-methoxycarbonylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645484
dimethyl 6-amino-5-cyano-1-(2-ethoxyphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641301
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-hydroxy-3-methoxy-5-methoxycarbonylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643859

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-amino-1-[2-chloro-5-(propylcarbamoyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The IUPAC name of dimethyl 6-amino-1-[2-chloro-5-(propylcarbamoyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate (CID 168642612) is dimethyl 6-amino-1-[2-chloro-5-(propylcarbamoyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 6-amino-1-[2-chloro-5-(propylcarbamoyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 6-amino-1-[2-chloro-5-(propylcarbamoyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate is CCCNC(=O)c1ccc(Cl)c(N2C(N)=C(C#N)C(c3ccccc3)C(C(=O)OC)=C2C(=O)OC)c1.
What is the InChIKey of dimethyl 6-amino-1-[2-chloro-5-(propylcarbamoyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The InChIKey is RENREYAZIKMWCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN4O5/c1-4-12-30-24(32)16-10-11-18(27)19(13-16)31-22(26(34)36-3)21(25(33)35-2)20(17(14-28)23(31)29)15-8-6-5-7-9-15/h5-11,13,20H,4,12,29H2,1-3H3,(H,30,32).
What are the key properties of dimethyl 6-amino-1-[2-chloro-5-(propylcarbamoyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?
dimethyl 6-amino-1-[2-chloro-5-(propylcarbamoyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate has a molecular weight of 508.96 g/mol, XLogP of 3.38, 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-[2-chloro-5-(propylcarbamoyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 168642612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).