2-cyanoethyl 4-(3-bromophenyl)-2,6-dimethyl-5-(3-phenylprop-2-enylcarbamoyl)-1,4-dihydropyridine-3-carboxylate

C27H26BrN3O3 — CID 70157754

IUPAC2-cyanoethyl 4-(3-bromophenyl)-2,6-dimethyl-5-(3-phenylprop-2-enylcarbamoyl)-1,4-dihydropyridine-3-carboxylate
SMILESCC1=C(C(=O)NCC=Cc2ccccc2)C(c2cccc(Br)c2)C(C(=O)OCCC#N)=C(C)N1
InChIInChI=1S/C27H26BrN3O3/c1-18-23(26(32)30-15-7-11-20-9-4-3-5-10-20)25(21-12-6-13-22(28)17-21)24(19(2)31-18)27(33)34-16-8-14-29/h3-7,9-13,17,25,31H,8,15-16H2,1-2H3,(H,30,32)
InChIKeyJDTIRHOUROMINE-UHFFFAOYSA-N
MW520.43 g/mol
LogP4.97
Rot. Bonds8

About 2-cyanoethyl 4-(3-bromophenyl)-2,6-dimethyl-5-(3-phenylprop-2-enylcarbamoyl)-1,4-dihydropyridine-3-carboxylate

2-cyanoethyl 4-(3-bromophenyl)-2,6-dimethyl-5-(3-phenylprop-2-enylcarbamoyl)-1,4-dihydropyridine-3-carboxylate (PubChem CID 70157754) has the molecular formula C27H26BrN3O3 and a molecular weight of 520.43 g/mol. Its IUPAC name is 2-cyanoethyl 4-(3-bromophenyl)-2,6-dimethyl-5-(3-phenylprop-2-enylcarbamoyl)-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Name2-cyanoethyl 4-(3-bromophenyl)-2,6-dimethyl-5-(3-phenylprop-2-enylcarbamoyl)-1,4-dihydropyridine-3-carboxylate
PubChem CID70157754
Molecular FormulaC27H26BrN3O3
Molecular Weight520.43 g/mol
Exact Mass519.12
IUPAC Name2-cyanoethyl 4-(3-bromophenyl)-2,6-dimethyl-5-(3-phenylprop-2-enylcarbamoyl)-1,4-dihydropyridine-3-carboxylate
SMILESCC1=C(C(=O)NCC=Cc2ccccc2)C(c2cccc(Br)c2)C(C(=O)OCCC#N)=C(C)N1
InChIInChI=1S/C27H26BrN3O3/c1-18-23(26(32)30-15-7-11-20-9-4-3-5-10-20)25(21-12-6-13-22(28)17-21)24(19(2)31-18)27(33)34-16-8-14-29/h3-7,9-13,17,25,31H,8,15-16H2,1-2H3,(H,30,32)
InChIKeyJDTIRHOUROMINE-UHFFFAOYSA-N
XLogP4.97
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.43
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-cyanoethyl 4-(3-bromophenyl)-2,6-dimethyl-5-(3-phenylprop-2-enylcarbamoyl)-1,4-dihydropyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-cyanoethyl 4-(3-bromophenyl)-2,6-dimethyl-5-(3-phenylprop-2-enylcarbamoyl)-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of 2-cyanoethyl 4-(3-bromophenyl)-2,6-dimethyl-5-(3-phenylprop-2-enylcarbamoyl)-1,4-dihydropyridine-3-carboxylate (CID 70157754) is 2-cyanoethyl 4-(3-bromophenyl)-2,6-dimethyl-5-(3-phenylprop-2-enylcarbamoyl)-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for 2-cyanoethyl 4-(3-bromophenyl)-2,6-dimethyl-5-(3-phenylprop-2-enylcarbamoyl)-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for 2-cyanoethyl 4-(3-bromophenyl)-2,6-dimethyl-5-(3-phenylprop-2-enylcarbamoyl)-1,4-dihydropyridine-3-carboxylate is CC1=C(C(=O)NCC=Cc2ccccc2)C(c2cccc(Br)c2)C(C(=O)OCCC#N)=C(C)N1.
What is the InChIKey of 2-cyanoethyl 4-(3-bromophenyl)-2,6-dimethyl-5-(3-phenylprop-2-enylcarbamoyl)-1,4-dihydropyridine-3-carboxylate?
The InChIKey is JDTIRHOUROMINE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26BrN3O3/c1-18-23(26(32)30-15-7-11-20-9-4-3-5-10-20)25(21-12-6-13-22(28)17-21)24(19(2)31-18)27(33)34-16-8-14-29/h3-7,9-13,17,25,31H,8,15-16H2,1-2H3,(H,30,32).
What are the key properties of 2-cyanoethyl 4-(3-bromophenyl)-2,6-dimethyl-5-(3-phenylprop-2-enylcarbamoyl)-1,4-dihydropyridine-3-carboxylate?
2-cyanoethyl 4-(3-bromophenyl)-2,6-dimethyl-5-(3-phenylprop-2-enylcarbamoyl)-1,4-dihydropyridine-3-carboxylate has a molecular weight of 520.43 g/mol, XLogP of 4.97, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoethyl 4-(3-bromophenyl)-2,6-dimethyl-5-(3-phenylprop-2-enylcarbamoyl)-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 70157754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).