dimethyl 6-amino-5-cyano-1-(2-methoxy-5-methyl-4-phenylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate

C30H27N3O5 — CID 168641356

IUPACdimethyl 6-amino-5-cyano-1-(2-methoxy-5-methyl-4-phenylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(C)c(-c3ccccc3)cc2OC)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C30H27N3O5/c1-18-15-23(24(36-2)16-21(18)19-11-7-5-8-12-19)33-27(30(35)38-4)26(29(34)37-3)25(22(17-31)28(33)32)20-13-9-6-10-14-20/h5-16,25H,32H2,1-4H3
InChIKeyMTBRDYXGOWMGRQ-UHFFFAOYSA-N
MW509.56 g/mol
LogP4.57
Rot. Bonds6

About dimethyl 6-amino-5-cyano-1-(2-methoxy-5-methyl-4-phenylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate

dimethyl 6-amino-5-cyano-1-(2-methoxy-5-methyl-4-phenylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate (PubChem CID 168641356) has the molecular formula C30H27N3O5 and a molecular weight of 509.56 g/mol. Its IUPAC name is dimethyl 6-amino-5-cyano-1-(2-methoxy-5-methyl-4-phenylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-amino-5-cyano-1-(2-methoxy-5-methyl-4-phenylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
PubChem CID168641356
Molecular FormulaC30H27N3O5
Molecular Weight509.56 g/mol
Exact Mass509.20
IUPAC Namedimethyl 6-amino-5-cyano-1-(2-methoxy-5-methyl-4-phenylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(C)c(-c3ccccc3)cc2OC)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C30H27N3O5/c1-18-15-23(24(36-2)16-21(18)19-11-7-5-8-12-19)33-27(30(35)38-4)26(29(34)37-3)25(22(17-31)28(33)32)20-13-9-6-10-14-20/h5-16,25H,32H2,1-4H3
InChIKeyMTBRDYXGOWMGRQ-UHFFFAOYSA-N
XLogP4.57
TPSA114.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.56
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Launch Full Analysis

Related Compounds

dimethyl 6-amino-5-cyano-1-(2,4-difluoro-5-methoxyphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643444
dimethyl 6-amino-1-(2-carbamoyl-4,5-dimethoxyphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644297
dimethyl 6-amino-5-cyano-1-(4-hydroxy-3,5-diphenylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645089
dimethyl 6-amino-5-cyano-1-(2-methoxydibenzofuran-3-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641364
dimethyl 6-amino-5-cyano-1-(2-hydroxy-3-methoxy-5-methoxycarbonylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643859
dimethyl 6-amino-5-cyano-1-[2-methoxy-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168642013
dimethyl 6-amino-5-cyano-1-[5-(dimethylamino)-2-methylphenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168642026
dimethyl 6-amino-5-cyano-4-phenyl-1-[4-(4-phenylphenyl)phenyl]-4H-pyridine-2,3-dicarboxylate
CID 168641655
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-(2,4-dimethoxyphenyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644387
dimethyl 6-amino-1-(2-bromo-5-fluoro-4-methylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641607
dimethyl 6-amino-5-cyano-1-(2-ethylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643443

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-amino-5-cyano-1-(2-methoxy-5-methyl-4-phenylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The IUPAC name of dimethyl 6-amino-5-cyano-1-(2-methoxy-5-methyl-4-phenylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate (CID 168641356) is dimethyl 6-amino-5-cyano-1-(2-methoxy-5-methyl-4-phenylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 6-amino-5-cyano-1-(2-methoxy-5-methyl-4-phenylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 6-amino-5-cyano-1-(2-methoxy-5-methyl-4-phenylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cc(C)c(-c3ccccc3)cc2OC)C(N)=C(C#N)C1c1ccccc1.
What is the InChIKey of dimethyl 6-amino-5-cyano-1-(2-methoxy-5-methyl-4-phenylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The InChIKey is MTBRDYXGOWMGRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N3O5/c1-18-15-23(24(36-2)16-21(18)19-11-7-5-8-12-19)33-27(30(35)38-4)26(29(34)37-3)25(22(17-31)28(33)32)20-13-9-6-10-14-20/h5-16,25H,32H2,1-4H3.
What are the key properties of dimethyl 6-amino-5-cyano-1-(2-methoxy-5-methyl-4-phenylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate?
dimethyl 6-amino-5-cyano-1-(2-methoxy-5-methyl-4-phenylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate has a molecular weight of 509.56 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-amino-5-cyano-1-(2-methoxy-5-methyl-4-phenylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 168641356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).