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

C28H23N3O7 — CID 168645659

IUPACdimethyl 6-amino-5-cyano-1-[3-(5-methoxycarbonylfuran-2-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cccc(-c3ccc(C(=O)OC)o3)c2)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C28H23N3O7/c1-35-26(32)21-13-12-20(38-21)17-10-7-11-18(14-17)31-24(28(34)37-3)23(27(33)36-2)22(19(15-29)25(31)30)16-8-5-4-6-9-16/h4-14,22H,30H2,1-3H3
InChIKeyYTVVFNIIXBYJPF-UHFFFAOYSA-N
MW513.51 g/mol
LogP3.63
Rot. Bonds6

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

dimethyl 6-amino-5-cyano-1-[3-(5-methoxycarbonylfuran-2-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate (PubChem CID 168645659) has the molecular formula C28H23N3O7 and a molecular weight of 513.51 g/mol. Its IUPAC name is dimethyl 6-amino-5-cyano-1-[3-(5-methoxycarbonylfuran-2-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-amino-5-cyano-1-[3-(5-methoxycarbonylfuran-2-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
PubChem CID168645659
Molecular FormulaC28H23N3O7
Molecular Weight513.51 g/mol
Exact Mass513.15
IUPAC Namedimethyl 6-amino-5-cyano-1-[3-(5-methoxycarbonylfuran-2-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cccc(-c3ccc(C(=O)OC)o3)c2)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C28H23N3O7/c1-35-26(32)21-13-12-20(38-21)17-10-7-11-18(14-17)31-24(28(34)37-3)23(27(33)36-2)22(19(15-29)25(31)30)16-8-5-4-6-9-16/h4-14,22H,30H2,1-3H3
InChIKeyYTVVFNIIXBYJPF-UHFFFAOYSA-N
XLogP3.63
TPSA145.09 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.51
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze dimethyl 6-amino-5-cyano-1-[3-(5-methoxycarbonylfuran-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-[3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644824
dimethyl 6-amino-1-(3-bromophenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168600942
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-(4-hydroxy-3,5-diphenylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645089
dimethyl 1-(3-acetylphenyl)-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645874
dimethyl 6-amino-5-cyano-1-[3-(2,4-dimethoxyphenyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644387
dimethyl 6-amino-5-cyano-1-(3-imidazo[1,2-a]pyridin-2-ylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643130
2-[4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]phenyl]acetic acid
CID 168645795
dimethyl 6-amino-5-cyano-1-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168642176
dimethyl 6-amino-5-cyano-1-[4-(3-methoxycarbonylphenyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643329
dimethyl 6-amino-1-[3-(benzylcarbamoyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644225
dimethyl 6-amino-5-cyano-1-[3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641695

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-amino-5-cyano-1-[3-(5-methoxycarbonylfuran-2-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The IUPAC name of dimethyl 6-amino-5-cyano-1-[3-(5-methoxycarbonylfuran-2-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate (CID 168645659) is dimethyl 6-amino-5-cyano-1-[3-(5-methoxycarbonylfuran-2-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 6-amino-5-cyano-1-[3-(5-methoxycarbonylfuran-2-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 6-amino-5-cyano-1-[3-(5-methoxycarbonylfuran-2-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cccc(-c3ccc(C(=O)OC)o3)c2)C(N)=C(C#N)C1c1ccccc1.
What is the InChIKey of dimethyl 6-amino-5-cyano-1-[3-(5-methoxycarbonylfuran-2-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The InChIKey is YTVVFNIIXBYJPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3O7/c1-35-26(32)21-13-12-20(38-21)17-10-7-11-18(14-17)31-24(28(34)37-3)23(27(33)36-2)22(19(15-29)25(31)30)16-8-5-4-6-9-16/h4-14,22H,30H2,1-3H3.
What are the key properties of dimethyl 6-amino-5-cyano-1-[3-(5-methoxycarbonylfuran-2-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
dimethyl 6-amino-5-cyano-1-[3-(5-methoxycarbonylfuran-2-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate has a molecular weight of 513.51 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-amino-5-cyano-1-[3-(5-methoxycarbonylfuran-2-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 168645659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).