dimethyl 6-amino-1-(2-chloro-4-methylquinolin-7-yl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate

C26H21ClN4O4 — CID 168643616

IUPACdimethyl 6-amino-1-(2-chloro-4-methylquinolin-7-yl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc3c(C)cc(Cl)nc3c2)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C26H21ClN4O4/c1-14-11-20(27)30-19-12-16(9-10-17(14)19)31-23(26(33)35-3)22(25(32)34-2)21(18(13-28)24(31)29)15-7-5-4-6-8-15/h4-12,21H,29H2,1-3H3
InChIKeyVNXSJXXMEHVBNR-UHFFFAOYSA-N
MW488.93 g/mol
LogP4.09
Rot. Bonds4

About dimethyl 6-amino-1-(2-chloro-4-methylquinolin-7-yl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate

dimethyl 6-amino-1-(2-chloro-4-methylquinolin-7-yl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate (PubChem CID 168643616) has the molecular formula C26H21ClN4O4 and a molecular weight of 488.93 g/mol. Its IUPAC name is dimethyl 6-amino-1-(2-chloro-4-methylquinolin-7-yl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-amino-1-(2-chloro-4-methylquinolin-7-yl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
PubChem CID168643616
Molecular FormulaC26H21ClN4O4
Molecular Weight488.93 g/mol
Exact Mass488.13
IUPAC Namedimethyl 6-amino-1-(2-chloro-4-methylquinolin-7-yl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc3c(C)cc(Cl)nc3c2)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C26H21ClN4O4/c1-14-11-20(27)30-19-12-16(9-10-17(14)19)31-23(26(33)35-3)22(25(32)34-2)21(18(13-28)24(31)29)15-7-5-4-6-8-15/h4-12,21H,29H2,1-3H3
InChIKeyVNXSJXXMEHVBNR-UHFFFAOYSA-N
XLogP4.09
TPSA118.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.93
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze dimethyl 6-amino-1-(2-chloro-4-methylquinolin-7-yl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

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-(3,4-dichlorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168600937
dimethyl 6-amino-1-(4-chloro-3-methoxycarbonylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641260
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-methyl-3-sulfamoylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645721
dimethyl 6-amino-1-(4-carbonochloridoylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644691
dimethyl 6-amino-5-cyano-4-phenyl-1-[4-(4-phenylphenyl)phenyl]-4H-pyridine-2,3-dicarboxylate
CID 168641655
dimethyl 6-amino-1-[3-chloro-4-(2,5-dimethylphenoxy)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644775
dimethyl 6-amino-5-cyano-1-(3-fluoro-4-methoxyphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645690
dimethyl 6-amino-5-cyano-1-(3-hydroxy-4-methoxyphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645708
dimethyl 6-amino-5-cyano-1-(3-methylbenzimidazol-5-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641624
dimethyl 6-amino-1-(3-bromophenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168600942

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-amino-1-(2-chloro-4-methylquinolin-7-yl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The IUPAC name of dimethyl 6-amino-1-(2-chloro-4-methylquinolin-7-yl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate (CID 168643616) is dimethyl 6-amino-1-(2-chloro-4-methylquinolin-7-yl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 6-amino-1-(2-chloro-4-methylquinolin-7-yl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 6-amino-1-(2-chloro-4-methylquinolin-7-yl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc3c(C)cc(Cl)nc3c2)C(N)=C(C#N)C1c1ccccc1.
What is the InChIKey of dimethyl 6-amino-1-(2-chloro-4-methylquinolin-7-yl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The InChIKey is VNXSJXXMEHVBNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN4O4/c1-14-11-20(27)30-19-12-16(9-10-17(14)19)31-23(26(33)35-3)22(25(32)34-2)21(18(13-28)24(31)29)15-7-5-4-6-8-15/h4-12,21H,29H2,1-3H3.
What are the key properties of dimethyl 6-amino-1-(2-chloro-4-methylquinolin-7-yl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?
dimethyl 6-amino-1-(2-chloro-4-methylquinolin-7-yl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate has a molecular weight of 488.93 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-amino-1-(2-chloro-4-methylquinolin-7-yl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 168643616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).