dimethyl 6-amino-5-cyano-4-phenyl-1-(6-propyl-1,3-benzodioxol-5-yl)-4H-pyridine-2,3-dicarboxylate

C26H25N3O6 — CID 168642913

IUPACdimethyl 6-amino-5-cyano-4-phenyl-1-(6-propyl-1,3-benzodioxol-5-yl)-4H-pyridine-2,3-dicarboxylate
SMILESCCCc1cc2c(cc1N1C(N)=C(C#N)C(c3ccccc3)C(C(=O)OC)=C1C(=O)OC)OCO2
InChIInChI=1S/C26H25N3O6/c1-4-8-16-11-19-20(35-14-34-19)12-18(16)29-23(26(31)33-3)22(25(30)32-2)21(17(13-27)24(29)28)15-9-6-5-7-10-15/h5-7,9-12,21H,4,8,14,28H2,1-3H3
InChIKeyAKVDFGYYAPHANX-UHFFFAOYSA-N
MW475.50 g/mol
LogP3.27
Rot. Bonds6

About dimethyl 6-amino-5-cyano-4-phenyl-1-(6-propyl-1,3-benzodioxol-5-yl)-4H-pyridine-2,3-dicarboxylate

dimethyl 6-amino-5-cyano-4-phenyl-1-(6-propyl-1,3-benzodioxol-5-yl)-4H-pyridine-2,3-dicarboxylate (PubChem CID 168642913) has the molecular formula C26H25N3O6 and a molecular weight of 475.50 g/mol. Its IUPAC name is dimethyl 6-amino-5-cyano-4-phenyl-1-(6-propyl-1,3-benzodioxol-5-yl)-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-amino-5-cyano-4-phenyl-1-(6-propyl-1,3-benzodioxol-5-yl)-4H-pyridine-2,3-dicarboxylate
PubChem CID168642913
Molecular FormulaC26H25N3O6
Molecular Weight475.50 g/mol
Exact Mass475.17
IUPAC Namedimethyl 6-amino-5-cyano-4-phenyl-1-(6-propyl-1,3-benzodioxol-5-yl)-4H-pyridine-2,3-dicarboxylate
SMILESCCCc1cc2c(cc1N1C(N)=C(C#N)C(c3ccccc3)C(C(=O)OC)=C1C(=O)OC)OCO2
InChIInChI=1S/C26H25N3O6/c1-4-8-16-11-19-20(35-14-34-19)12-18(16)29-23(26(31)33-3)22(25(30)32-2)21(17(13-27)24(29)28)15-9-6-5-7-10-15/h5-7,9-12,21H,4,8,14,28H2,1-3H3
InChIKeyAKVDFGYYAPHANX-UHFFFAOYSA-N
XLogP3.27
TPSA124.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.50
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze dimethyl 6-amino-5-cyano-4-phenyl-1-(6-propyl-1,3-benzodioxol-5-yl)-4H-pyridine-2,3-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

dimethyl 6-amino-5-cyano-1-(6-nitro-1,3-benzodioxol-5-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643241
dimethyl 6-amino-5-cyano-1-(2-ethylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643443
dimethyl 6-amino-5-cyano-1-(2-ethoxyphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641301
dimethyl 6-amino-5-cyano-1-[2-(cyclopropylamino)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644521
dimethyl 6-amino-1-(2-carbamoyl-4,5-dimethoxyphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644297
dimethyl 6-amino-5-cyano-1-[5-(dimethylamino)-2-methylphenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168642026
2-[4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-2,3-difluorophenyl]acetic acid
CID 168643929
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-(2,3-dichloro-4-fluorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641576
dimethyl 6-amino-5-cyano-1-(5-methyl-2-pyrrol-1-ylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168642356
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
dimethyl 6-amino-1-(2-chloro-4-methylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168600929

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-amino-5-cyano-4-phenyl-1-(6-propyl-1,3-benzodioxol-5-yl)-4H-pyridine-2,3-dicarboxylate?
The IUPAC name of dimethyl 6-amino-5-cyano-4-phenyl-1-(6-propyl-1,3-benzodioxol-5-yl)-4H-pyridine-2,3-dicarboxylate (CID 168642913) is dimethyl 6-amino-5-cyano-4-phenyl-1-(6-propyl-1,3-benzodioxol-5-yl)-4H-pyridine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 6-amino-5-cyano-4-phenyl-1-(6-propyl-1,3-benzodioxol-5-yl)-4H-pyridine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 6-amino-5-cyano-4-phenyl-1-(6-propyl-1,3-benzodioxol-5-yl)-4H-pyridine-2,3-dicarboxylate is CCCc1cc2c(cc1N1C(N)=C(C#N)C(c3ccccc3)C(C(=O)OC)=C1C(=O)OC)OCO2.
What is the InChIKey of dimethyl 6-amino-5-cyano-4-phenyl-1-(6-propyl-1,3-benzodioxol-5-yl)-4H-pyridine-2,3-dicarboxylate?
The InChIKey is AKVDFGYYAPHANX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O6/c1-4-8-16-11-19-20(35-14-34-19)12-18(16)29-23(26(31)33-3)22(25(30)32-2)21(17(13-27)24(29)28)15-9-6-5-7-10-15/h5-7,9-12,21H,4,8,14,28H2,1-3H3.
What are the key properties of dimethyl 6-amino-5-cyano-4-phenyl-1-(6-propyl-1,3-benzodioxol-5-yl)-4H-pyridine-2,3-dicarboxylate?
dimethyl 6-amino-5-cyano-4-phenyl-1-(6-propyl-1,3-benzodioxol-5-yl)-4H-pyridine-2,3-dicarboxylate has a molecular weight of 475.50 g/mol, XLogP of 3.27, 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-4-phenyl-1-(6-propyl-1,3-benzodioxol-5-yl)-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 168642913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).