ethyl (2E,3R,4S)-6-amino-5-cyano-2-(2-ethoxy-2-oxoethylidene)-4-(2-methylphenyl)-1-phenyl-3,4-dihydropyridine-3-carboxylate

C26H27N3O4 — CID 70676566

IUPACethyl (2E,3R,4S)-6-amino-5-cyano-2-(2-ethoxy-2-oxoethylidene)-4-(2-methylphenyl)-1-phenyl-3,4-dihydropyridine-3-carboxylate
SMILESCCOC(=O)/C=C1\[C@H](C(=O)OCC)[C@@H](c2ccccc2C)C(C#N)=C(N)N1c1ccccc1
InChIInChI=1S/C26H27N3O4/c1-4-32-22(30)15-21-24(26(31)33-5-2)23(19-14-10-9-11-17(19)3)20(16-27)25(28)29(21)18-12-7-6-8-13-18/h6-15,23-24H,4-5,28H2,1-3H3/b21-15+/t23-,24-/m0/s1
InChIKeyDEKYSXDFKLHDMI-QHXFZOGSSA-N
MW445.52 g/mol
LogP3.92
Rot. Bonds6

About ethyl (2E,3R,4S)-6-amino-5-cyano-2-(2-ethoxy-2-oxoethylidene)-4-(2-methylphenyl)-1-phenyl-3,4-dihydropyridine-3-carboxylate

ethyl (2E,3R,4S)-6-amino-5-cyano-2-(2-ethoxy-2-oxoethylidene)-4-(2-methylphenyl)-1-phenyl-3,4-dihydropyridine-3-carboxylate (PubChem CID 70676566) has the molecular formula C26H27N3O4 and a molecular weight of 445.52 g/mol. Its IUPAC name is ethyl (2E,3R,4S)-6-amino-5-cyano-2-(2-ethoxy-2-oxoethylidene)-4-(2-methylphenyl)-1-phenyl-3,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl (2E,3R,4S)-6-amino-5-cyano-2-(2-ethoxy-2-oxoethylidene)-4-(2-methylphenyl)-1-phenyl-3,4-dihydropyridine-3-carboxylate
PubChem CID70676566
Molecular FormulaC26H27N3O4
Molecular Weight445.52 g/mol
Exact Mass445.20
IUPAC Nameethyl (2E,3R,4S)-6-amino-5-cyano-2-(2-ethoxy-2-oxoethylidene)-4-(2-methylphenyl)-1-phenyl-3,4-dihydropyridine-3-carboxylate
SMILESCCOC(=O)/C=C1\[C@H](C(=O)OCC)[C@@H](c2ccccc2C)C(C#N)=C(N)N1c1ccccc1
InChIInChI=1S/C26H27N3O4/c1-4-32-22(30)15-21-24(26(31)33-5-2)23(19-14-10-9-11-17(19)3)20(16-27)25(28)29(21)18-12-7-6-8-13-18/h6-15,23-24H,4-5,28H2,1-3H3/b21-15+/t23-,24-/m0/s1
InChIKeyDEKYSXDFKLHDMI-QHXFZOGSSA-N
XLogP3.92
TPSA105.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (2E,3R,4S)-6-amino-5-cyano-2-(2-ethoxy-2-oxoethylidene)-4-(2-methylphenyl)-1-phenyl-3,4-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

Related Compounds

methyl (2E,3R,4S)-6-amino-5-cyano-2-(2-methoxy-2-oxoethylidene)-4-(4-methoxyphenyl)-1-phenyl-3,4-dihydropyridine-3-carboxylate
CID 70676562
diethyl 6-amino-1-[4-[2-amino-4-(2-bromophenyl)-3-cyano-5,6-bis(ethoxycarbonyl)-4H-pyridin-1-yl]phenyl]-4-(2-bromophenyl)-5-cyano-4H-pyridine-2,3-dicarboxylate
CID 139219448
[2-cyano-2-[(4R)-5-cyano-3-ethoxycarbonyl-2-methyl-4-phenyl-3,4-dihydropyridin-6-yl]ethenylidene]azanide
CID 7308437
ethyl 4-(2-chlorophenyl)-5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 2841396
methyl (3R,4S)-5-cyano-6-ethylsulfanyl-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 746239
ethyl 6-[2-(benzylamino)-2-oxoethyl]sulfanyl-5-cyano-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 2941032
ethyl (3R,4R)-6-[2-(benzylamino)-2-oxoethyl]sulfanyl-5-cyano-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 1050748
methyl (3S,4R)-6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 1037738
ethyl 5-cyano-4-(2-fluorophenyl)-6-methylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 2909382
ethyl 2-(2-methylphenyl)-3-phenylcyclopropane-1-carboxylate
CID 77467095
ethyl (3R,4S)-5-cyano-4-(2-iodophenyl)-6-methylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 1049118
ethyl 5-amino-4-cyano-3-phenyl-2,3-dihydropyrrole-1-carboxylate
CID 12794972

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,3R,4S)-6-amino-5-cyano-2-(2-ethoxy-2-oxoethylidene)-4-(2-methylphenyl)-1-phenyl-3,4-dihydropyridine-3-carboxylate?
The IUPAC name of ethyl (2E,3R,4S)-6-amino-5-cyano-2-(2-ethoxy-2-oxoethylidene)-4-(2-methylphenyl)-1-phenyl-3,4-dihydropyridine-3-carboxylate (CID 70676566) is ethyl (2E,3R,4S)-6-amino-5-cyano-2-(2-ethoxy-2-oxoethylidene)-4-(2-methylphenyl)-1-phenyl-3,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for ethyl (2E,3R,4S)-6-amino-5-cyano-2-(2-ethoxy-2-oxoethylidene)-4-(2-methylphenyl)-1-phenyl-3,4-dihydropyridine-3-carboxylate?
The canonical SMILES for ethyl (2E,3R,4S)-6-amino-5-cyano-2-(2-ethoxy-2-oxoethylidene)-4-(2-methylphenyl)-1-phenyl-3,4-dihydropyridine-3-carboxylate is CCOC(=O)/C=C1\[C@H](C(=O)OCC)[C@@H](c2ccccc2C)C(C#N)=C(N)N1c1ccccc1.
What is the InChIKey of ethyl (2E,3R,4S)-6-amino-5-cyano-2-(2-ethoxy-2-oxoethylidene)-4-(2-methylphenyl)-1-phenyl-3,4-dihydropyridine-3-carboxylate?
The InChIKey is DEKYSXDFKLHDMI-QHXFZOGSSA-N. The full InChI is InChI=1S/C26H27N3O4/c1-4-32-22(30)15-21-24(26(31)33-5-2)23(19-14-10-9-11-17(19)3)20(16-27)25(28)29(21)18-12-7-6-8-13-18/h6-15,23-24H,4-5,28H2,1-3H3/b21-15+/t23-,24-/m0/s1.
What are the key properties of ethyl (2E,3R,4S)-6-amino-5-cyano-2-(2-ethoxy-2-oxoethylidene)-4-(2-methylphenyl)-1-phenyl-3,4-dihydropyridine-3-carboxylate?
ethyl (2E,3R,4S)-6-amino-5-cyano-2-(2-ethoxy-2-oxoethylidene)-4-(2-methylphenyl)-1-phenyl-3,4-dihydropyridine-3-carboxylate has a molecular weight of 445.52 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,3R,4S)-6-amino-5-cyano-2-(2-ethoxy-2-oxoethylidene)-4-(2-methylphenyl)-1-phenyl-3,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 70676566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).