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

C30H26N4O5 — CID 168641277

IUPACdimethyl 6-amino-5-cyano-1-[2-[(2-methylphenyl)carbamoyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccccc2C(=O)Nc2ccccc2C)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C30H26N4O5/c1-18-11-7-9-15-22(18)33-28(35)20-14-8-10-16-23(20)34-26(30(37)39-3)25(29(36)38-2)24(21(17-31)27(34)32)19-12-5-4-6-13-19/h4-16,24H,32H2,1-3H3,(H,33,35)
InChIKeyMWODUXWWTKEPSM-UHFFFAOYSA-N
MW522.56 g/mol
LogP4.15
Rot. Bonds6

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

dimethyl 6-amino-5-cyano-1-[2-[(2-methylphenyl)carbamoyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate (PubChem CID 168641277) has the molecular formula C30H26N4O5 and a molecular weight of 522.56 g/mol. Its IUPAC name is dimethyl 6-amino-5-cyano-1-[2-[(2-methylphenyl)carbamoyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-amino-5-cyano-1-[2-[(2-methylphenyl)carbamoyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
PubChem CID168641277
Molecular FormulaC30H26N4O5
Molecular Weight522.56 g/mol
Exact Mass522.19
IUPAC Namedimethyl 6-amino-5-cyano-1-[2-[(2-methylphenyl)carbamoyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccccc2C(=O)Nc2ccccc2C)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C30H26N4O5/c1-18-11-7-9-15-22(18)33-28(35)20-14-8-10-16-23(20)34-26(30(37)39-3)25(29(36)38-2)24(21(17-31)27(34)32)19-12-5-4-6-13-19/h4-16,24H,32H2,1-3H3,(H,33,35)
InChIKeyMWODUXWWTKEPSM-UHFFFAOYSA-N
XLogP4.15
TPSA134.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.56
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

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-(2-ethylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643443
dimethyl 6-amino-5-cyano-1-[2-(2-fluoroanilino)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641587
dimethyl 6-amino-5-cyano-1-[2-(cyclopropylamino)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644521
dimethyl 6-amino-5-cyano-1-[2-[2-(3,4-dimethylphenoxy)ethylcarbamoyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643380
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-[3-(2-methoxyethylcarbamoyl)-2-methylphenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168642398
dimethyl 1-(3-acetamido-2,4-dimethylphenyl)-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168642911
dimethyl 6-amino-1-(2-chloro-4-methylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168600929
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-(4-methoxy-2-methoxycarbonylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641452
dimethyl 6-amino-5-cyano-1-[3-(cyclopentanecarbonylamino)-2-methylphenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168642329

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-amino-5-cyano-1-[2-[(2-methylphenyl)carbamoyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The IUPAC name of dimethyl 6-amino-5-cyano-1-[2-[(2-methylphenyl)carbamoyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate (CID 168641277) is dimethyl 6-amino-5-cyano-1-[2-[(2-methylphenyl)carbamoyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 6-amino-5-cyano-1-[2-[(2-methylphenyl)carbamoyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 6-amino-5-cyano-1-[2-[(2-methylphenyl)carbamoyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccccc2C(=O)Nc2ccccc2C)C(N)=C(C#N)C1c1ccccc1.
What is the InChIKey of dimethyl 6-amino-5-cyano-1-[2-[(2-methylphenyl)carbamoyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The InChIKey is MWODUXWWTKEPSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N4O5/c1-18-11-7-9-15-22(18)33-28(35)20-14-8-10-16-23(20)34-26(30(37)39-3)25(29(36)38-2)24(21(17-31)27(34)32)19-12-5-4-6-13-19/h4-16,24H,32H2,1-3H3,(H,33,35).
What are the key properties of dimethyl 6-amino-5-cyano-1-[2-[(2-methylphenyl)carbamoyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
dimethyl 6-amino-5-cyano-1-[2-[(2-methylphenyl)carbamoyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate has a molecular weight of 522.56 g/mol, XLogP of 4.15, 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-[2-[(2-methylphenyl)carbamoyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 168641277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).