2-cyanoethyl 4-(3-chlorophenyl)-6-ethyl-2-methyl-5-(3-phenylprop-2-enylcarbamoyl)-1,4-dihydropyridine-3-carboxylate

C28H28ClN3O3 — CID 70156853

IUPAC2-cyanoethyl 4-(3-chlorophenyl)-6-ethyl-2-methyl-5-(3-phenylprop-2-enylcarbamoyl)-1,4-dihydropyridine-3-carboxylate
SMILESCCC1=C(C(=O)NCC=Cc2ccccc2)C(c2cccc(Cl)c2)C(C(=O)OCCC#N)=C(C)N1
InChIInChI=1S/C28H28ClN3O3/c1-3-23-26(27(33)31-16-8-12-20-10-5-4-6-11-20)25(21-13-7-14-22(29)18-21)24(19(2)32-23)28(34)35-17-9-15-30/h4-8,10-14,18,25,32H,3,9,16-17H2,1-2H3,(H,31,33)
InChIKeyJIHLRKNBOSIFTB-UHFFFAOYSA-N
MW490.00 g/mol
LogP5.25
Rot. Bonds9

About 2-cyanoethyl 4-(3-chlorophenyl)-6-ethyl-2-methyl-5-(3-phenylprop-2-enylcarbamoyl)-1,4-dihydropyridine-3-carboxylate

2-cyanoethyl 4-(3-chlorophenyl)-6-ethyl-2-methyl-5-(3-phenylprop-2-enylcarbamoyl)-1,4-dihydropyridine-3-carboxylate (PubChem CID 70156853) has the molecular formula C28H28ClN3O3 and a molecular weight of 490.00 g/mol. Its IUPAC name is 2-cyanoethyl 4-(3-chlorophenyl)-6-ethyl-2-methyl-5-(3-phenylprop-2-enylcarbamoyl)-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Name2-cyanoethyl 4-(3-chlorophenyl)-6-ethyl-2-methyl-5-(3-phenylprop-2-enylcarbamoyl)-1,4-dihydropyridine-3-carboxylate
PubChem CID70156853
Molecular FormulaC28H28ClN3O3
Molecular Weight490.00 g/mol
Exact Mass489.18
IUPAC Name2-cyanoethyl 4-(3-chlorophenyl)-6-ethyl-2-methyl-5-(3-phenylprop-2-enylcarbamoyl)-1,4-dihydropyridine-3-carboxylate
SMILESCCC1=C(C(=O)NCC=Cc2ccccc2)C(c2cccc(Cl)c2)C(C(=O)OCCC#N)=C(C)N1
InChIInChI=1S/C28H28ClN3O3/c1-3-23-26(27(33)31-16-8-12-20-10-5-4-6-11-20)25(21-13-7-14-22(29)18-21)24(19(2)32-23)28(34)35-17-9-15-30/h4-8,10-14,18,25,32H,3,9,16-17H2,1-2H3,(H,31,33)
InChIKeyJIHLRKNBOSIFTB-UHFFFAOYSA-N
XLogP5.25
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.00
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(3-chlorophenyl)-2,6-dimethyl-5-[[(E)-3-phenylprop-2-enyl]carbamoyl]-1,4-dihydropyridine-3-carboxylic acid
CID 9910160
Methyl 4-(4-chlorophenyl)-5-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
CID 10793665
Ethyl 4-(4-chlorophenyl)-2-methyl-6-oxo-1,4,5,6-tetrahydro-3-pyridinecarboxylate
CID 5193835
Cyclopentyl 4-(2-chlorophenyl)-2-methyl-6-oxo-1,4,5,6-tetrahydropyridine-3-carboxylate
CID 15989818
Isopropyl 4-(2-chlorophenyl)-2-methyl-6-oxo-1,4,5,6-tetrahydro-3-pyridinecarboxylate
CID 2891573
Cycloheptyl 4-(2-chlorophenyl)-2-methyl-6-oxo-1,4,5,6-tetrahydropyridine-3-carboxylate
CID 15989813
Cyclohexylmethyl 4-(2,4-dichlorophenyl)-2-methyl-6-oxo-1,4,5,6-tetrahydropyridine-3-carboxylate
CID 15989789
Cyclohexylmethyl 4-(2-chloro-6-fluorophenyl)-2-methyl-6-oxo-1,4,5,6-tetrahydropyridine-3-carboxylate
CID 15989795
Cycloheptyl 4-(3-chlorophenyl)-2-methyl-6-oxo-1,4,5,6-tetrahydropyridine-3-carboxylate
CID 15989855
Cyclohexylmethyl 4-(4-chlorophenyl)-2-methyl-6-oxo-1,4,5,6-tetrahydropyridine-3-carboxylate
CID 15989856
2-Methoxyethyl 4-(2-chlorophenyl)-2-methyl-6-oxo-1,4,5,6-tetrahydro-3-pyridinecarboxylate
CID 2866945
Benzyl 4-(2,3-dichlorophenyl)-2-methyl-6-oxo-1,4,5,6-tetrahydropyridine-3-carboxylate
CID 2879493

Frequently Asked Questions

What is the IUPAC name of 2-cyanoethyl 4-(3-chlorophenyl)-6-ethyl-2-methyl-5-(3-phenylprop-2-enylcarbamoyl)-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of 2-cyanoethyl 4-(3-chlorophenyl)-6-ethyl-2-methyl-5-(3-phenylprop-2-enylcarbamoyl)-1,4-dihydropyridine-3-carboxylate (CID 70156853) is 2-cyanoethyl 4-(3-chlorophenyl)-6-ethyl-2-methyl-5-(3-phenylprop-2-enylcarbamoyl)-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for 2-cyanoethyl 4-(3-chlorophenyl)-6-ethyl-2-methyl-5-(3-phenylprop-2-enylcarbamoyl)-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for 2-cyanoethyl 4-(3-chlorophenyl)-6-ethyl-2-methyl-5-(3-phenylprop-2-enylcarbamoyl)-1,4-dihydropyridine-3-carboxylate is CCC1=C(C(=O)NCC=Cc2ccccc2)C(c2cccc(Cl)c2)C(C(=O)OCCC#N)=C(C)N1.
What is the InChIKey of 2-cyanoethyl 4-(3-chlorophenyl)-6-ethyl-2-methyl-5-(3-phenylprop-2-enylcarbamoyl)-1,4-dihydropyridine-3-carboxylate?
The InChIKey is JIHLRKNBOSIFTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN3O3/c1-3-23-26(27(33)31-16-8-12-20-10-5-4-6-11-20)25(21-13-7-14-22(29)18-21)24(19(2)32-23)28(34)35-17-9-15-30/h4-8,10-14,18,25,32H,3,9,16-17H2,1-2H3,(H,31,33).
What are the key properties of 2-cyanoethyl 4-(3-chlorophenyl)-6-ethyl-2-methyl-5-(3-phenylprop-2-enylcarbamoyl)-1,4-dihydropyridine-3-carboxylate?
2-cyanoethyl 4-(3-chlorophenyl)-6-ethyl-2-methyl-5-(3-phenylprop-2-enylcarbamoyl)-1,4-dihydropyridine-3-carboxylate has a molecular weight of 490.00 g/mol, XLogP of 5.25, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoethyl 4-(3-chlorophenyl)-6-ethyl-2-methyl-5-(3-phenylprop-2-enylcarbamoyl)-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 70156853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).