2-cyanoethyl 4-(4-cyanophenyl)-2,6-dimethyl-5-[[(E)-3-phenylprop-2-enyl]carbamoyl]-1,4-dihydropyridine-3-carboxylate

C28H26N4O3 — CID 18318311

IUPAC2-cyanoethyl 4-(4-cyanophenyl)-2,6-dimethyl-5-[[(E)-3-phenylprop-2-enyl]carbamoyl]-1,4-dihydropyridine-3-carboxylate
SMILESCC1=C(C(=O)NC/C=C/c2ccccc2)C(c2ccc(C#N)cc2)C(C(=O)OCCC#N)=C(C)N1
InChIInChI=1S/C28H26N4O3/c1-19-24(27(33)31-16-6-10-21-8-4-3-5-9-21)26(23-13-11-22(18-30)12-14-23)25(20(2)32-19)28(34)35-17-7-15-29/h3-6,8-14,26,32H,7,16-17H2,1-2H3,(H,31,33)/b10-6+
InChIKeyJDCJZEMSGZZJRQ-UXBLZVDNSA-N
MW466.54 g/mol
LogP4.08
Rot. Bonds8

About 2-cyanoethyl 4-(4-cyanophenyl)-2,6-dimethyl-5-[[(E)-3-phenylprop-2-enyl]carbamoyl]-1,4-dihydropyridine-3-carboxylate

2-cyanoethyl 4-(4-cyanophenyl)-2,6-dimethyl-5-[[(E)-3-phenylprop-2-enyl]carbamoyl]-1,4-dihydropyridine-3-carboxylate (PubChem CID 18318311) has the molecular formula C28H26N4O3 and a molecular weight of 466.54 g/mol. Its IUPAC name is 2-cyanoethyl 4-(4-cyanophenyl)-2,6-dimethyl-5-[[(E)-3-phenylprop-2-enyl]carbamoyl]-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Name2-cyanoethyl 4-(4-cyanophenyl)-2,6-dimethyl-5-[[(E)-3-phenylprop-2-enyl]carbamoyl]-1,4-dihydropyridine-3-carboxylate
PubChem CID18318311
Molecular FormulaC28H26N4O3
Molecular Weight466.54 g/mol
Exact Mass466.20
IUPAC Name2-cyanoethyl 4-(4-cyanophenyl)-2,6-dimethyl-5-[[(E)-3-phenylprop-2-enyl]carbamoyl]-1,4-dihydropyridine-3-carboxylate
SMILESCC1=C(C(=O)NC/C=C/c2ccccc2)C(c2ccc(C#N)cc2)C(C(=O)OCCC#N)=C(C)N1
InChIInChI=1S/C28H26N4O3/c1-19-24(27(33)31-16-6-10-21-8-4-3-5-9-21)26(23-13-11-22(18-30)12-14-23)25(20(2)32-19)28(34)35-17-7-15-29/h3-6,8-14,26,32H,7,16-17H2,1-2H3,(H,31,33)/b10-6+
InChIKeyJDCJZEMSGZZJRQ-UXBLZVDNSA-N
XLogP4.08
TPSA115.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ST061321
CID 2864982
Methyl 5-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-2,6-dimethyl-4-(4-methylphenyl)-1,4-dihydropyridine-3-carboxylate
CID 10627021
Methyl 4-(4-cyanophenyl)-5-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
CID 10674896
cyclohexylmethyl 4-(4-cyanophenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 57391291
Cyclohexylmethyl 4-(2,4-difluorophenyl)-2-methyl-6-oxo-1,4,5,6-tetrahydropyridine-3-carboxylate
CID 15989860
Cyclohexylmethyl 4-(2-fluorophenyl)-2-methyl-6-oxo-1,4,5,6-tetrahydropyridine-3-carboxylate
CID 15989793
Cyclohexylmethyl 4-(2,3-difluorophenyl)-2-methyl-6-oxo-1,4,5,6-tetrahydropyridine-3-carboxylate
CID 15989861
Ethyl 4-[4-(4-cyanophenyl)phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 118731810
benzyl 6-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 118694343
benzyl 6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyridine-5-carboxylate
CID 118694536
ethyl 4-(4-cyanophenyl)-2-oxo-6-(2-phenylethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 5461467
ethyl 2-methyl-5-oxo-4-(4-phenylphenyl)-4,6,7,8-tetrahydro-1H-1,6-naphthyridine-3-carboxylate
CID 118731816

Frequently Asked Questions

What is the IUPAC name of 2-cyanoethyl 4-(4-cyanophenyl)-2,6-dimethyl-5-[[(E)-3-phenylprop-2-enyl]carbamoyl]-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of 2-cyanoethyl 4-(4-cyanophenyl)-2,6-dimethyl-5-[[(E)-3-phenylprop-2-enyl]carbamoyl]-1,4-dihydropyridine-3-carboxylate (CID 18318311) is 2-cyanoethyl 4-(4-cyanophenyl)-2,6-dimethyl-5-[[(E)-3-phenylprop-2-enyl]carbamoyl]-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for 2-cyanoethyl 4-(4-cyanophenyl)-2,6-dimethyl-5-[[(E)-3-phenylprop-2-enyl]carbamoyl]-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for 2-cyanoethyl 4-(4-cyanophenyl)-2,6-dimethyl-5-[[(E)-3-phenylprop-2-enyl]carbamoyl]-1,4-dihydropyridine-3-carboxylate is CC1=C(C(=O)NC/C=C/c2ccccc2)C(c2ccc(C#N)cc2)C(C(=O)OCCC#N)=C(C)N1.
What is the InChIKey of 2-cyanoethyl 4-(4-cyanophenyl)-2,6-dimethyl-5-[[(E)-3-phenylprop-2-enyl]carbamoyl]-1,4-dihydropyridine-3-carboxylate?
The InChIKey is JDCJZEMSGZZJRQ-UXBLZVDNSA-N. The full InChI is InChI=1S/C28H26N4O3/c1-19-24(27(33)31-16-6-10-21-8-4-3-5-9-21)26(23-13-11-22(18-30)12-14-23)25(20(2)32-19)28(34)35-17-7-15-29/h3-6,8-14,26,32H,7,16-17H2,1-2H3,(H,31,33)/b10-6+.
What are the key properties of 2-cyanoethyl 4-(4-cyanophenyl)-2,6-dimethyl-5-[[(E)-3-phenylprop-2-enyl]carbamoyl]-1,4-dihydropyridine-3-carboxylate?
2-cyanoethyl 4-(4-cyanophenyl)-2,6-dimethyl-5-[[(E)-3-phenylprop-2-enyl]carbamoyl]-1,4-dihydropyridine-3-carboxylate has a molecular weight of 466.54 g/mol, XLogP of 4.08, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoethyl 4-(4-cyanophenyl)-2,6-dimethyl-5-[[(E)-3-phenylprop-2-enyl]carbamoyl]-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 18318311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).