dimethyl 6-amino-5-cyano-4-phenyl-1-quinolin-8-yl-4H-pyridine-2,3-dicarboxylate

C25H20N4O4 — CID 168645607

IUPACdimethyl 6-amino-5-cyano-4-phenyl-1-quinolin-8-yl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cccc3cccnc23)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C25H20N4O4/c1-32-24(30)20-19(15-8-4-3-5-9-15)17(14-26)23(27)29(22(20)25(31)33-2)18-12-6-10-16-11-7-13-28-21(16)18/h3-13,19H,27H2,1-2H3
InChIKeyKPXZIARYAIMORJ-UHFFFAOYSA-N
MW440.46 g/mol
LogP3.13
Rot. Bonds4

About dimethyl 6-amino-5-cyano-4-phenyl-1-quinolin-8-yl-4H-pyridine-2,3-dicarboxylate

dimethyl 6-amino-5-cyano-4-phenyl-1-quinolin-8-yl-4H-pyridine-2,3-dicarboxylate (PubChem CID 168645607) has the molecular formula C25H20N4O4 and a molecular weight of 440.46 g/mol. Its IUPAC name is dimethyl 6-amino-5-cyano-4-phenyl-1-quinolin-8-yl-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-amino-5-cyano-4-phenyl-1-quinolin-8-yl-4H-pyridine-2,3-dicarboxylate
PubChem CID168645607
Molecular FormulaC25H20N4O4
Molecular Weight440.46 g/mol
Exact Mass440.15
IUPAC Namedimethyl 6-amino-5-cyano-4-phenyl-1-quinolin-8-yl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cccc3cccnc23)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C25H20N4O4/c1-32-24(30)20-19(15-8-4-3-5-9-15)17(14-26)23(27)29(22(20)25(31)33-2)18-12-6-10-16-11-7-13-28-21(16)18/h3-13,19H,27H2,1-2H3
InChIKeyKPXZIARYAIMORJ-UHFFFAOYSA-N
XLogP3.13
TPSA118.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.46
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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-(2-ethylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643443
dimethyl 6-amino-5-cyano-4-phenyl-1-[2-(trifluoromethyl)-1H-benzimidazol-4-yl]-4H-pyridine-2,3-dicarboxylate
CID 168645376
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-[(2-methylpyrazol-3-yl)methoxy]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644277
dimethyl 6-amino-1-(3-chloro-2-methylsulfonylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644351
dimethyl 6-amino-5-cyano-1-[2-(2-fluoroanilino)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641587
dimethyl 6-amino-5-cyano-1-[2-(cyclopropylamino)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644521
dimethyl 6-amino-5-cyano-1-(3-fluoro-2-propan-2-yloxyphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643983
4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-1H-indole-2-carboxylic acid
CID 168641836
dimethyl 6-amino-1-(3-bromophenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168600942
dimethyl 6-amino-5-cyano-1-(3,4-dichlorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168600937

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-amino-5-cyano-4-phenyl-1-quinolin-8-yl-4H-pyridine-2,3-dicarboxylate?
The IUPAC name of dimethyl 6-amino-5-cyano-4-phenyl-1-quinolin-8-yl-4H-pyridine-2,3-dicarboxylate (CID 168645607) is dimethyl 6-amino-5-cyano-4-phenyl-1-quinolin-8-yl-4H-pyridine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 6-amino-5-cyano-4-phenyl-1-quinolin-8-yl-4H-pyridine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 6-amino-5-cyano-4-phenyl-1-quinolin-8-yl-4H-pyridine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cccc3cccnc23)C(N)=C(C#N)C1c1ccccc1.
What is the InChIKey of dimethyl 6-amino-5-cyano-4-phenyl-1-quinolin-8-yl-4H-pyridine-2,3-dicarboxylate?
The InChIKey is KPXZIARYAIMORJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O4/c1-32-24(30)20-19(15-8-4-3-5-9-15)17(14-26)23(27)29(22(20)25(31)33-2)18-12-6-10-16-11-7-13-28-21(16)18/h3-13,19H,27H2,1-2H3.
What are the key properties of dimethyl 6-amino-5-cyano-4-phenyl-1-quinolin-8-yl-4H-pyridine-2,3-dicarboxylate?
dimethyl 6-amino-5-cyano-4-phenyl-1-quinolin-8-yl-4H-pyridine-2,3-dicarboxylate has a molecular weight of 440.46 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-amino-5-cyano-4-phenyl-1-quinolin-8-yl-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 168645607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).