3-cyano-4-(3,4-dimethoxyphenyl)-5-ethoxycarbonyl-1-(3-phenylpropyl)-4H-pyridine-2-carboxylic acid

C27H28N2O6 — CID 23128354

IUPAC3-cyano-4-(3,4-dimethoxyphenyl)-5-ethoxycarbonyl-1-(3-phenylpropyl)-4H-pyridine-2-carboxylic acid
SMILESCCOC(=O)C1=CN(CCCc2ccccc2)C(C(=O)O)=C(C#N)C1c1ccc(OC)c(OC)c1
InChIInChI=1S/C27H28N2O6/c1-4-35-27(32)21-17-29(14-8-11-18-9-6-5-7-10-18)25(26(30)31)20(16-28)24(21)19-12-13-22(33-2)23(15-19)34-3/h5-7,9-10,12-13,15,17,24H,4,8,11,14H2,1-3H3,(H,30,31)
InChIKeyVABWYFYOWLUHQH-UHFFFAOYSA-N
MW476.53 g/mol
LogP4.05
Rot. Bonds10

About 3-cyano-4-(3,4-dimethoxyphenyl)-5-ethoxycarbonyl-1-(3-phenylpropyl)-4H-pyridine-2-carboxylic acid

3-cyano-4-(3,4-dimethoxyphenyl)-5-ethoxycarbonyl-1-(3-phenylpropyl)-4H-pyridine-2-carboxylic acid (PubChem CID 23128354) has the molecular formula C27H28N2O6 and a molecular weight of 476.53 g/mol. Its IUPAC name is 3-cyano-4-(3,4-dimethoxyphenyl)-5-ethoxycarbonyl-1-(3-phenylpropyl)-4H-pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-cyano-4-(3,4-dimethoxyphenyl)-5-ethoxycarbonyl-1-(3-phenylpropyl)-4H-pyridine-2-carboxylic acid
PubChem CID23128354
Molecular FormulaC27H28N2O6
Molecular Weight476.53 g/mol
Exact Mass476.19
IUPAC Name3-cyano-4-(3,4-dimethoxyphenyl)-5-ethoxycarbonyl-1-(3-phenylpropyl)-4H-pyridine-2-carboxylic acid
SMILESCCOC(=O)C1=CN(CCCc2ccccc2)C(C(=O)O)=C(C#N)C1c1ccc(OC)c(OC)c1
InChIInChI=1S/C27H28N2O6/c1-4-35-27(32)21-17-29(14-8-11-18-9-6-5-7-10-18)25(26(30)31)20(16-28)24(21)19-12-13-22(33-2)23(15-19)34-3/h5-7,9-10,12-13,15,17,24H,4,8,11,14H2,1-3H3,(H,30,31)
InChIKeyVABWYFYOWLUHQH-UHFFFAOYSA-N
XLogP4.05
TPSA109.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-4-(3,4-dimethoxyphenyl)-5-ethoxycarbonyl-1-(3-phenylpropyl)-4H-pyridine-2-carboxylic acid?
The IUPAC name of 3-cyano-4-(3,4-dimethoxyphenyl)-5-ethoxycarbonyl-1-(3-phenylpropyl)-4H-pyridine-2-carboxylic acid (CID 23128354) is 3-cyano-4-(3,4-dimethoxyphenyl)-5-ethoxycarbonyl-1-(3-phenylpropyl)-4H-pyridine-2-carboxylic acid.
What is the SMILES notation for 3-cyano-4-(3,4-dimethoxyphenyl)-5-ethoxycarbonyl-1-(3-phenylpropyl)-4H-pyridine-2-carboxylic acid?
The canonical SMILES for 3-cyano-4-(3,4-dimethoxyphenyl)-5-ethoxycarbonyl-1-(3-phenylpropyl)-4H-pyridine-2-carboxylic acid is CCOC(=O)C1=CN(CCCc2ccccc2)C(C(=O)O)=C(C#N)C1c1ccc(OC)c(OC)c1.
What is the InChIKey of 3-cyano-4-(3,4-dimethoxyphenyl)-5-ethoxycarbonyl-1-(3-phenylpropyl)-4H-pyridine-2-carboxylic acid?
The InChIKey is VABWYFYOWLUHQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O6/c1-4-35-27(32)21-17-29(14-8-11-18-9-6-5-7-10-18)25(26(30)31)20(16-28)24(21)19-12-13-22(33-2)23(15-19)34-3/h5-7,9-10,12-13,15,17,24H,4,8,11,14H2,1-3H3,(H,30,31).
What are the key properties of 3-cyano-4-(3,4-dimethoxyphenyl)-5-ethoxycarbonyl-1-(3-phenylpropyl)-4H-pyridine-2-carboxylic acid?
3-cyano-4-(3,4-dimethoxyphenyl)-5-ethoxycarbonyl-1-(3-phenylpropyl)-4H-pyridine-2-carboxylic acid has a molecular weight of 476.53 g/mol, XLogP of 4.05, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-4-(3,4-dimethoxyphenyl)-5-ethoxycarbonyl-1-(3-phenylpropyl)-4H-pyridine-2-carboxylic acid is sourced from PubChem (CID 23128354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).