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

C26H25N3O7 — CID 168644165

IUPACdimethyl 6-amino-5-cyano-1-[3-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOCC1COc2ccc(N3C(N)=C(C#N)C(c4ccccc4)C(C(=O)OC)=C3C(=O)OC)cc2O1
InChIInChI=1S/C26H25N3O7/c1-32-13-17-14-35-19-10-9-16(11-20(19)36-17)29-23(26(31)34-3)22(25(30)33-2)21(18(12-27)24(29)28)15-7-5-4-6-8-15/h4-11,17,21H,13-14,28H2,1-3H3
InChIKeyOZECINMQFYXHTF-UHFFFAOYSA-N
MW491.50 g/mol
LogP2.37
Rot. Bonds6

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

dimethyl 6-amino-5-cyano-1-[3-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-phenyl-4H-pyridine-2,3-dicarboxylate (PubChem CID 168644165) has the molecular formula C26H25N3O7 and a molecular weight of 491.50 g/mol. Its IUPAC name is dimethyl 6-amino-5-cyano-1-[3-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-phenyl-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-amino-5-cyano-1-[3-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
PubChem CID168644165
Molecular FormulaC26H25N3O7
Molecular Weight491.50 g/mol
Exact Mass491.17
IUPAC Namedimethyl 6-amino-5-cyano-1-[3-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOCC1COc2ccc(N3C(N)=C(C#N)C(c4ccccc4)C(C(=O)OC)=C3C(=O)OC)cc2O1
InChIInChI=1S/C26H25N3O7/c1-32-13-17-14-35-19-10-9-16(11-20(19)36-17)29-23(26(31)34-3)22(25(30)33-2)21(18(12-27)24(29)28)15-7-5-4-6-8-15/h4-11,17,21H,13-14,28H2,1-3H3
InChIKeyOZECINMQFYXHTF-UHFFFAOYSA-N
XLogP2.37
TPSA133.34 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.50
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze dimethyl 6-amino-5-cyano-1-[3-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-phenyl-4H-pyridine-2,3-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

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-(3,4-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 6-amino-5-cyano-4-phenyl-1-[4-(4-phenylphenyl)phenyl]-4H-pyridine-2,3-dicarboxylate
CID 168641655
dimethyl 6-amino-1-[3,4-bis(trifluoromethyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644845
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-(3-hydroxy-4-methoxyphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645708
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
dimethyl 6-amino-5-cyano-1-(4-methyl-3-sulfamoylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645721
dimethyl 6-amino-5-cyano-1-[3-hydroxy-4-(trifluoromethyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643107

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-amino-5-cyano-1-[3-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The IUPAC name of dimethyl 6-amino-5-cyano-1-[3-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-phenyl-4H-pyridine-2,3-dicarboxylate (CID 168644165) is dimethyl 6-amino-5-cyano-1-[3-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-phenyl-4H-pyridine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 6-amino-5-cyano-1-[3-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 6-amino-5-cyano-1-[3-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-phenyl-4H-pyridine-2,3-dicarboxylate is COCC1COc2ccc(N3C(N)=C(C#N)C(c4ccccc4)C(C(=O)OC)=C3C(=O)OC)cc2O1.
What is the InChIKey of dimethyl 6-amino-5-cyano-1-[3-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The InChIKey is OZECINMQFYXHTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O7/c1-32-13-17-14-35-19-10-9-16(11-20(19)36-17)29-23(26(31)34-3)22(25(30)33-2)21(18(12-27)24(29)28)15-7-5-4-6-8-15/h4-11,17,21H,13-14,28H2,1-3H3.
What are the key properties of dimethyl 6-amino-5-cyano-1-[3-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
dimethyl 6-amino-5-cyano-1-[3-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-phenyl-4H-pyridine-2,3-dicarboxylate has a molecular weight of 491.50 g/mol, XLogP of 2.37, 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-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-phenyl-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 168644165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).