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

C30H25N3O6 — CID 168643329

IUPACdimethyl 6-amino-5-cyano-1-[4-(3-methoxycarbonylphenyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(-c3cccc(C(=O)OC)c3)cc2)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C30H25N3O6/c1-37-28(34)21-11-7-10-20(16-21)18-12-14-22(15-13-18)33-26(30(36)39-3)25(29(35)38-2)24(23(17-31)27(33)32)19-8-5-4-6-9-19/h4-16,24H,32H2,1-3H3
InChIKeyBDWQPXPWMKVWMI-UHFFFAOYSA-N
MW523.55 g/mol
LogP4.04
Rot. Bonds6

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

dimethyl 6-amino-5-cyano-1-[4-(3-methoxycarbonylphenyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate (PubChem CID 168643329) has the molecular formula C30H25N3O6 and a molecular weight of 523.55 g/mol. Its IUPAC name is dimethyl 6-amino-5-cyano-1-[4-(3-methoxycarbonylphenyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-amino-5-cyano-1-[4-(3-methoxycarbonylphenyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
PubChem CID168643329
Molecular FormulaC30H25N3O6
Molecular Weight523.55 g/mol
Exact Mass523.17
IUPAC Namedimethyl 6-amino-5-cyano-1-[4-(3-methoxycarbonylphenyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(-c3cccc(C(=O)OC)c3)cc2)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C30H25N3O6/c1-37-28(34)21-11-7-10-20(16-21)18-12-14-22(15-13-18)33-26(30(36)39-3)25(29(35)38-2)24(23(17-31)27(33)32)19-8-5-4-6-9-19/h4-16,24H,32H2,1-3H3
InChIKeyBDWQPXPWMKVWMI-UHFFFAOYSA-N
XLogP4.04
TPSA131.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.55
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 6-amino-5-cyano-4-phenyl-1-[4-(4-phenylphenyl)phenyl]-4H-pyridine-2,3-dicarboxylate
CID 168641655
dimethyl 6-amino-1-(4-carbonochloridoylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644691
dimethyl 1-(3-acetylphenyl)-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645874
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-hydroxy-3,5-diphenylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645089
[4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]phenyl]boronic acid
CID 168641208
dimethyl 1-(4-acetamidophenyl)-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641372
dimethyl 6-amino-1-[4-[benzoyl(methyl)amino]phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644459
dimethyl 6-amino-5-cyano-1-[4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168642384
dimethyl 6-amino-5-cyano-1-(3,4-dichlorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168600937
2-[4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]phenyl]acetic acid
CID 168645795
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-5-cyano-1-[4-(3-methoxycarbonylphenyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The IUPAC name of dimethyl 6-amino-5-cyano-1-[4-(3-methoxycarbonylphenyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate (CID 168643329) is dimethyl 6-amino-5-cyano-1-[4-(3-methoxycarbonylphenyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 6-amino-5-cyano-1-[4-(3-methoxycarbonylphenyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 6-amino-5-cyano-1-[4-(3-methoxycarbonylphenyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(-c3cccc(C(=O)OC)c3)cc2)C(N)=C(C#N)C1c1ccccc1.
What is the InChIKey of dimethyl 6-amino-5-cyano-1-[4-(3-methoxycarbonylphenyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The InChIKey is BDWQPXPWMKVWMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N3O6/c1-37-28(34)21-11-7-10-20(16-21)18-12-14-22(15-13-18)33-26(30(36)39-3)25(29(35)38-2)24(23(17-31)27(33)32)19-8-5-4-6-9-19/h4-16,24H,32H2,1-3H3.
What are the key properties of dimethyl 6-amino-5-cyano-1-[4-(3-methoxycarbonylphenyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
dimethyl 6-amino-5-cyano-1-[4-(3-methoxycarbonylphenyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate has a molecular weight of 523.55 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-amino-5-cyano-1-[4-(3-methoxycarbonylphenyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 168643329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).