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

C31H27N5O5 — CID 168645330

IUPACdimethyl 6-amino-5-cyano-1-[1-oxo-2-(2-pyridin-2-ylethyl)-3H-isoindol-4-yl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cccc3c2CN(CCc2ccccn2)C3=O)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C31H27N5O5/c1-40-30(38)26-25(19-9-4-3-5-10-19)22(17-32)28(33)36(27(26)31(39)41-2)24-13-8-12-21-23(24)18-35(29(21)37)16-14-20-11-6-7-15-34-20/h3-13,15,25H,14,16,18,33H2,1-2H3
InChIKeyWTCGANZEOJJSOU-UHFFFAOYSA-N
MW549.59 g/mol
LogP3.18
Rot. Bonds7

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

dimethyl 6-amino-5-cyano-1-[1-oxo-2-(2-pyridin-2-ylethyl)-3H-isoindol-4-yl]-4-phenyl-4H-pyridine-2,3-dicarboxylate (PubChem CID 168645330) has the molecular formula C31H27N5O5 and a molecular weight of 549.59 g/mol. Its IUPAC name is dimethyl 6-amino-5-cyano-1-[1-oxo-2-(2-pyridin-2-ylethyl)-3H-isoindol-4-yl]-4-phenyl-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-amino-5-cyano-1-[1-oxo-2-(2-pyridin-2-ylethyl)-3H-isoindol-4-yl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
PubChem CID168645330
Molecular FormulaC31H27N5O5
Molecular Weight549.59 g/mol
Exact Mass549.20
IUPAC Namedimethyl 6-amino-5-cyano-1-[1-oxo-2-(2-pyridin-2-ylethyl)-3H-isoindol-4-yl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cccc3c2CN(CCc2ccccn2)C3=O)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C31H27N5O5/c1-40-30(38)26-25(19-9-4-3-5-10-19)22(17-32)28(33)36(27(26)31(39)41-2)24-13-8-12-21-23(24)18-35(29(21)37)16-14-20-11-6-7-15-34-20/h3-13,15,25H,14,16,18,33H2,1-2H3
InChIKeyWTCGANZEOJJSOU-UHFFFAOYSA-N
XLogP3.18
TPSA138.85 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.59
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze dimethyl 6-amino-5-cyano-1-[1-oxo-2-(2-pyridin-2-ylethyl)-3H-isoindol-4-yl]-4-phenyl-4H-pyridine-2,3-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

dimethyl 6-amino-5-cyano-4-phenyl-1-quinolin-8-yl-4H-pyridine-2,3-dicarboxylate
CID 168645607
dimethyl 6-amino-5-cyano-1-(3-methyl-2-oxo-1,4-dihydroquinazolin-5-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644954
dimethyl 6-amino-5-cyano-1-(2-ethoxyphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641301
dimethyl 6-amino-5-cyano-1-[2-(1,3-oxazol-2-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645022
dimethyl 6-amino-5-cyano-1-(2-ethylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643443
dimethyl 6-amino-5-cyano-1-[2-[4-(hydroxymethyl)-1,3-thiazol-2-yl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645297
dimethyl 6-amino-5-cyano-1-[2-[(2-methylpyrazol-3-yl)methoxy]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644277
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-[2-(2-oxopyrrolidin-1-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643266
dimethyl 6-amino-5-cyano-1-(3-fluoro-2-propan-2-yloxyphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643983
dimethyl 6-amino-5-cyano-4-phenyl-1-(2-piperazin-1-ylphenyl)-4H-pyridine-2,3-dicarboxylate
CID 168641819
dimethyl 6-amino-1-[4-bromo-2-(pyridine-2-carbonyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641308

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-amino-5-cyano-1-[1-oxo-2-(2-pyridin-2-ylethyl)-3H-isoindol-4-yl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The IUPAC name of dimethyl 6-amino-5-cyano-1-[1-oxo-2-(2-pyridin-2-ylethyl)-3H-isoindol-4-yl]-4-phenyl-4H-pyridine-2,3-dicarboxylate (CID 168645330) is dimethyl 6-amino-5-cyano-1-[1-oxo-2-(2-pyridin-2-ylethyl)-3H-isoindol-4-yl]-4-phenyl-4H-pyridine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 6-amino-5-cyano-1-[1-oxo-2-(2-pyridin-2-ylethyl)-3H-isoindol-4-yl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 6-amino-5-cyano-1-[1-oxo-2-(2-pyridin-2-ylethyl)-3H-isoindol-4-yl]-4-phenyl-4H-pyridine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cccc3c2CN(CCc2ccccn2)C3=O)C(N)=C(C#N)C1c1ccccc1.
What is the InChIKey of dimethyl 6-amino-5-cyano-1-[1-oxo-2-(2-pyridin-2-ylethyl)-3H-isoindol-4-yl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The InChIKey is WTCGANZEOJJSOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N5O5/c1-40-30(38)26-25(19-9-4-3-5-10-19)22(17-32)28(33)36(27(26)31(39)41-2)24-13-8-12-21-23(24)18-35(29(21)37)16-14-20-11-6-7-15-34-20/h3-13,15,25H,14,16,18,33H2,1-2H3.
What are the key properties of dimethyl 6-amino-5-cyano-1-[1-oxo-2-(2-pyridin-2-ylethyl)-3H-isoindol-4-yl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
dimethyl 6-amino-5-cyano-1-[1-oxo-2-(2-pyridin-2-ylethyl)-3H-isoindol-4-yl]-4-phenyl-4H-pyridine-2,3-dicarboxylate has a molecular weight of 549.59 g/mol, XLogP of 3.18, 7 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-[1-oxo-2-(2-pyridin-2-ylethyl)-3H-isoindol-4-yl]-4-phenyl-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 168645330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).