dimethyl 6-amino-5-cyano-1-[2-ethoxy-5-[5-(hydroxymethyl)furan-2-yl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate

C29H27N3O7 — CID 168643282

IUPACdimethyl 6-amino-5-cyano-1-[2-ethoxy-5-[5-(hydroxymethyl)furan-2-yl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCCOc1ccc(-c2ccc(CO)o2)cc1N1C(N)=C(C#N)C(c2ccccc2)C(C(=O)OC)=C1C(=O)OC
InChIInChI=1S/C29H27N3O7/c1-4-38-23-12-10-18(22-13-11-19(16-33)39-22)14-21(23)32-26(29(35)37-3)25(28(34)36-2)24(20(15-30)27(32)31)17-8-6-5-7-9-17/h5-14,24,33H,4,16,31H2,1-3H3
InChIKeyATANLDUDDXTFRV-UHFFFAOYSA-N
MW529.55 g/mol
LogP3.74
Rot. Bonds8

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

dimethyl 6-amino-5-cyano-1-[2-ethoxy-5-[5-(hydroxymethyl)furan-2-yl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate (PubChem CID 168643282) has the molecular formula C29H27N3O7 and a molecular weight of 529.55 g/mol. Its IUPAC name is dimethyl 6-amino-5-cyano-1-[2-ethoxy-5-[5-(hydroxymethyl)furan-2-yl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-amino-5-cyano-1-[2-ethoxy-5-[5-(hydroxymethyl)furan-2-yl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
PubChem CID168643282
Molecular FormulaC29H27N3O7
Molecular Weight529.55 g/mol
Exact Mass529.18
IUPAC Namedimethyl 6-amino-5-cyano-1-[2-ethoxy-5-[5-(hydroxymethyl)furan-2-yl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCCOc1ccc(-c2ccc(CO)o2)cc1N1C(N)=C(C#N)C(c2ccccc2)C(C(=O)OC)=C1C(=O)OC
InChIInChI=1S/C29H27N3O7/c1-4-38-23-12-10-18(22-13-11-19(16-33)39-22)14-21(23)32-26(29(35)37-3)25(28(34)36-2)24(20(15-30)27(32)31)17-8-6-5-7-9-17/h5-14,24,33H,4,16,31H2,1-3H3
InChIKeyATANLDUDDXTFRV-UHFFFAOYSA-N
XLogP3.74
TPSA148.25 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.55
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze dimethyl 6-amino-5-cyano-1-[2-ethoxy-5-[5-(hydroxymethyl)furan-2-yl]phenyl]-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-ethoxyphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641301
dimethyl 6-amino-5-cyano-1-(4-ethoxy-3-fluorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168642942
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-(2-ethylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643443
dimethyl 6-amino-5-cyano-1-[2-(2,2-dimethylpropoxy)-5-fluorophenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643570
dimethyl 6-amino-5-cyano-1-[3-(5-methoxycarbonylfuran-2-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645659
dimethyl 6-amino-5-cyano-1-(2-methoxy-5-methyl-4-phenylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641356
dimethyl 6-amino-5-cyano-1-[2-(2,2-difluoroethoxy)-5-methylphenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644976
dimethyl 6-amino-5-cyano-4-phenyl-1-[2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)phenyl]-4H-pyridine-2,3-dicarboxylate
CID 168645099
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-4-phenyl-1-[4-(4-phenylphenyl)phenyl]-4H-pyridine-2,3-dicarboxylate
CID 168641655
dimethyl 6-amino-5-cyano-1-[2-[(2-methylpyrazol-3-yl)methoxy]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644277

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-amino-5-cyano-1-[2-ethoxy-5-[5-(hydroxymethyl)furan-2-yl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The IUPAC name of dimethyl 6-amino-5-cyano-1-[2-ethoxy-5-[5-(hydroxymethyl)furan-2-yl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate (CID 168643282) is dimethyl 6-amino-5-cyano-1-[2-ethoxy-5-[5-(hydroxymethyl)furan-2-yl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 6-amino-5-cyano-1-[2-ethoxy-5-[5-(hydroxymethyl)furan-2-yl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 6-amino-5-cyano-1-[2-ethoxy-5-[5-(hydroxymethyl)furan-2-yl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate is CCOc1ccc(-c2ccc(CO)o2)cc1N1C(N)=C(C#N)C(c2ccccc2)C(C(=O)OC)=C1C(=O)OC.
What is the InChIKey of dimethyl 6-amino-5-cyano-1-[2-ethoxy-5-[5-(hydroxymethyl)furan-2-yl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The InChIKey is ATANLDUDDXTFRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O7/c1-4-38-23-12-10-18(22-13-11-19(16-33)39-22)14-21(23)32-26(29(35)37-3)25(28(34)36-2)24(20(15-30)27(32)31)17-8-6-5-7-9-17/h5-14,24,33H,4,16,31H2,1-3H3.
What are the key properties of dimethyl 6-amino-5-cyano-1-[2-ethoxy-5-[5-(hydroxymethyl)furan-2-yl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
dimethyl 6-amino-5-cyano-1-[2-ethoxy-5-[5-(hydroxymethyl)furan-2-yl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate has a molecular weight of 529.55 g/mol, XLogP of 3.74, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-amino-5-cyano-1-[2-ethoxy-5-[5-(hydroxymethyl)furan-2-yl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 168643282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).