dimethyl 6-amino-5-cyano-1-(3-oxo-2,4-dihydro-1H-isoquinolin-7-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate

C25H22N4O5 — CID 168644162

IUPACdimethyl 6-amino-5-cyano-1-(3-oxo-2,4-dihydro-1H-isoquinolin-7-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc3c(c2)CNC(=O)C3)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C25H22N4O5/c1-33-24(31)21-20(14-6-4-3-5-7-14)18(12-26)23(27)29(22(21)25(32)34-2)17-9-8-15-11-19(30)28-13-16(15)10-17/h3-10,20H,11,13,27H2,1-2H3,(H,28,30)
InChIKeyFFRBTDABJPJWOS-UHFFFAOYSA-N
MW458.47 g/mol
LogP1.76
Rot. Bonds4

About dimethyl 6-amino-5-cyano-1-(3-oxo-2,4-dihydro-1H-isoquinolin-7-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate

dimethyl 6-amino-5-cyano-1-(3-oxo-2,4-dihydro-1H-isoquinolin-7-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate (PubChem CID 168644162) has the molecular formula C25H22N4O5 and a molecular weight of 458.47 g/mol. Its IUPAC name is dimethyl 6-amino-5-cyano-1-(3-oxo-2,4-dihydro-1H-isoquinolin-7-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-amino-5-cyano-1-(3-oxo-2,4-dihydro-1H-isoquinolin-7-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
PubChem CID168644162
Molecular FormulaC25H22N4O5
Molecular Weight458.47 g/mol
Exact Mass458.16
IUPAC Namedimethyl 6-amino-5-cyano-1-(3-oxo-2,4-dihydro-1H-isoquinolin-7-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc3c(c2)CNC(=O)C3)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C25H22N4O5/c1-33-24(31)21-20(14-6-4-3-5-7-14)18(12-26)23(27)29(22(21)25(32)34-2)17-9-8-15-11-19(30)28-13-16(15)10-17/h3-10,20H,11,13,27H2,1-2H3,(H,28,30)
InChIKeyFFRBTDABJPJWOS-UHFFFAOYSA-N
XLogP1.76
TPSA134.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze dimethyl 6-amino-5-cyano-1-(3-oxo-2,4-dihydro-1H-isoquinolin-7-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

dimethyl 6-amino-5-cyano-1-(1-ethyl-2-oxo-3H-indol-5-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643027
dimethyl 6-amino-5-cyano-4-phenyl-1-[4-(4-phenylphenyl)phenyl]-4H-pyridine-2,3-dicarboxylate
CID 168641655
dimethyl 1-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644307
dimethyl 6-amino-5-cyano-1-(3,4-dichlorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168600937
dimethyl 6-amino-1-(4-chloro-3-methoxycarbonylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641260
dimethyl 6-amino-5-cyano-1-(3-cyano-4-methylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641109
dimethyl 1-(3-acetylphenyl)-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645874
dimethyl 1-(4-acetamidophenyl)-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641372
dimethyl 6-amino-1-(3-chloro-4-methylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641270
dimethyl 6-amino-5-cyano-1-(3-fluoro-4-methoxyphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645690
dimethyl 6-amino-5-cyano-1-[4-(4-methylpiperazin-1-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641225
dimethyl 6-amino-5-cyano-1-(3-hydroxy-4-methoxyphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645708

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-amino-5-cyano-1-(3-oxo-2,4-dihydro-1H-isoquinolin-7-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The IUPAC name of dimethyl 6-amino-5-cyano-1-(3-oxo-2,4-dihydro-1H-isoquinolin-7-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate (CID 168644162) is dimethyl 6-amino-5-cyano-1-(3-oxo-2,4-dihydro-1H-isoquinolin-7-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 6-amino-5-cyano-1-(3-oxo-2,4-dihydro-1H-isoquinolin-7-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 6-amino-5-cyano-1-(3-oxo-2,4-dihydro-1H-isoquinolin-7-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc3c(c2)CNC(=O)C3)C(N)=C(C#N)C1c1ccccc1.
What is the InChIKey of dimethyl 6-amino-5-cyano-1-(3-oxo-2,4-dihydro-1H-isoquinolin-7-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The InChIKey is FFRBTDABJPJWOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O5/c1-33-24(31)21-20(14-6-4-3-5-7-14)18(12-26)23(27)29(22(21)25(32)34-2)17-9-8-15-11-19(30)28-13-16(15)10-17/h3-10,20H,11,13,27H2,1-2H3,(H,28,30).
What are the key properties of dimethyl 6-amino-5-cyano-1-(3-oxo-2,4-dihydro-1H-isoquinolin-7-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate?
dimethyl 6-amino-5-cyano-1-(3-oxo-2,4-dihydro-1H-isoquinolin-7-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate has a molecular weight of 458.47 g/mol, XLogP of 1.76, 4 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-(3-oxo-2,4-dihydro-1H-isoquinolin-7-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 168644162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).