ethyl (3R,4S)-3-cyano-2-(dicyanomethylidene)-6-methyl-4-(4-methylphenyl)-3,4-dihydro-1H-pyridine-5-carboxylate

C20H18N4O2 — CID 97037283

IUPACethyl (3R,4S)-3-cyano-2-(dicyanomethylidene)-6-methyl-4-(4-methylphenyl)-3,4-dihydro-1H-pyridine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=C(C#N)C#N)[C@H](C#N)[C@H]1c1ccc(C)cc1
InChIInChI=1S/C20H18N4O2/c1-4-26-20(25)17-13(3)24-19(15(9-21)10-22)16(11-23)18(17)14-7-5-12(2)6-8-14/h5-8,16,18,24H,4H2,1-3H3/t16-,18-/m1/s1
InChIKeyJTATXROTGXINLB-SJLPKXTDSA-N
MW346.39 g/mol
LogP2.96
Rot. Bonds3

About ethyl (3R,4S)-3-cyano-2-(dicyanomethylidene)-6-methyl-4-(4-methylphenyl)-3,4-dihydro-1H-pyridine-5-carboxylate

ethyl (3R,4S)-3-cyano-2-(dicyanomethylidene)-6-methyl-4-(4-methylphenyl)-3,4-dihydro-1H-pyridine-5-carboxylate (PubChem CID 97037283) has the molecular formula C20H18N4O2 and a molecular weight of 346.39 g/mol. Its IUPAC name is ethyl (3R,4S)-3-cyano-2-(dicyanomethylidene)-6-methyl-4-(4-methylphenyl)-3,4-dihydro-1H-pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl (3R,4S)-3-cyano-2-(dicyanomethylidene)-6-methyl-4-(4-methylphenyl)-3,4-dihydro-1H-pyridine-5-carboxylate
PubChem CID97037283
Molecular FormulaC20H18N4O2
Molecular Weight346.39 g/mol
Exact Mass346.14
IUPAC Nameethyl (3R,4S)-3-cyano-2-(dicyanomethylidene)-6-methyl-4-(4-methylphenyl)-3,4-dihydro-1H-pyridine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=C(C#N)C#N)[C@H](C#N)[C@H]1c1ccc(C)cc1
InChIInChI=1S/C20H18N4O2/c1-4-26-20(25)17-13(3)24-19(15(9-21)10-22)16(11-23)18(17)14-7-5-12(2)6-8-14/h5-8,16,18,24H,4H2,1-3H3/t16-,18-/m1/s1
InChIKeyJTATXROTGXINLB-SJLPKXTDSA-N
XLogP2.96
TPSA109.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3R,4S)-4-(4-chlorophenyl)-3-cyano-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyridine-5-carboxylate
CID 1363281
ethyl (3S,4S)-4-(4-chlorophenyl)-3-cyano-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyridine-5-carboxylate
CID 1363284
ethyl (4S)-6-methyl-4-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 716457
ethyl 2-(cyanoamino)-6-methyl-4-(3-methylphenyl)-1,4-dihydropyrimidine-5-carboxylate
CID 66495586
prop-2-enyl (4R)-3-cyano-2-(2-ethoxy-2-oxoethyl)sulfanyl-6-methyl-4-(4-methylphenyl)-3,4-dihydropyridine-5-carboxylate
CID 7109469
diethyl 4-(4-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 619963
methyl 3-cyano-6-methyl-4-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 12990334
5-O-ethyl 3-O-methyl 4-(4-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 10246125
ethyl 4-(4-hydroxyphenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 3320281
ethyl (4S)-4-(4-methylphenyl)-2-sulfanylidene-6-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2323692
ethyl (4S)-4-(4-methylphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 867966
5-O-ethyl 3-O-methyl (4S)-4-(3,4-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 92846982

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4S)-3-cyano-2-(dicyanomethylidene)-6-methyl-4-(4-methylphenyl)-3,4-dihydro-1H-pyridine-5-carboxylate?
The IUPAC name of ethyl (3R,4S)-3-cyano-2-(dicyanomethylidene)-6-methyl-4-(4-methylphenyl)-3,4-dihydro-1H-pyridine-5-carboxylate (CID 97037283) is ethyl (3R,4S)-3-cyano-2-(dicyanomethylidene)-6-methyl-4-(4-methylphenyl)-3,4-dihydro-1H-pyridine-5-carboxylate.
What is the SMILES notation for ethyl (3R,4S)-3-cyano-2-(dicyanomethylidene)-6-methyl-4-(4-methylphenyl)-3,4-dihydro-1H-pyridine-5-carboxylate?
The canonical SMILES for ethyl (3R,4S)-3-cyano-2-(dicyanomethylidene)-6-methyl-4-(4-methylphenyl)-3,4-dihydro-1H-pyridine-5-carboxylate is CCOC(=O)C1=C(C)NC(=C(C#N)C#N)[C@H](C#N)[C@H]1c1ccc(C)cc1.
What is the InChIKey of ethyl (3R,4S)-3-cyano-2-(dicyanomethylidene)-6-methyl-4-(4-methylphenyl)-3,4-dihydro-1H-pyridine-5-carboxylate?
The InChIKey is JTATXROTGXINLB-SJLPKXTDSA-N. The full InChI is InChI=1S/C20H18N4O2/c1-4-26-20(25)17-13(3)24-19(15(9-21)10-22)16(11-23)18(17)14-7-5-12(2)6-8-14/h5-8,16,18,24H,4H2,1-3H3/t16-,18-/m1/s1.
What are the key properties of ethyl (3R,4S)-3-cyano-2-(dicyanomethylidene)-6-methyl-4-(4-methylphenyl)-3,4-dihydro-1H-pyridine-5-carboxylate?
ethyl (3R,4S)-3-cyano-2-(dicyanomethylidene)-6-methyl-4-(4-methylphenyl)-3,4-dihydro-1H-pyridine-5-carboxylate has a molecular weight of 346.39 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,4S)-3-cyano-2-(dicyanomethylidene)-6-methyl-4-(4-methylphenyl)-3,4-dihydro-1H-pyridine-5-carboxylate is sourced from PubChem (CID 97037283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).