ethyl 3-cyano-2-oxo-4,6-diphenyl-3,4-dihydro-1H-pyridine-5-carboxylate

C21H18N2O3 — CID 12550737

IUPACethyl 3-cyano-2-oxo-4,6-diphenyl-3,4-dihydro-1H-pyridine-5-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)NC(=O)C(C#N)C1c1ccccc1
InChIInChI=1S/C21H18N2O3/c1-2-26-21(25)18-17(14-9-5-3-6-10-14)16(13-22)20(24)23-19(18)15-11-7-4-8-12-15/h3-12,16-17H,2H2,1H3,(H,23,24)
InChIKeyLGZSOMCBDHWFAE-UHFFFAOYSA-N
MW346.39 g/mol
LogP3.01
Rot. Bonds4

About ethyl 3-cyano-2-oxo-4,6-diphenyl-3,4-dihydro-1H-pyridine-5-carboxylate

ethyl 3-cyano-2-oxo-4,6-diphenyl-3,4-dihydro-1H-pyridine-5-carboxylate (PubChem CID 12550737) has the molecular formula C21H18N2O3 and a molecular weight of 346.39 g/mol. Its IUPAC name is ethyl 3-cyano-2-oxo-4,6-diphenyl-3,4-dihydro-1H-pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-cyano-2-oxo-4,6-diphenyl-3,4-dihydro-1H-pyridine-5-carboxylate
PubChem CID12550737
Molecular FormulaC21H18N2O3
Molecular Weight346.39 g/mol
Exact Mass346.13
IUPAC Nameethyl 3-cyano-2-oxo-4,6-diphenyl-3,4-dihydro-1H-pyridine-5-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)NC(=O)C(C#N)C1c1ccccc1
InChIInChI=1S/C21H18N2O3/c1-2-26-21(25)18-17(14-9-5-3-6-10-14)16(13-22)20(24)23-19(18)15-11-7-4-8-12-15/h3-12,16-17H,2H2,1H3,(H,23,24)
InChIKeyLGZSOMCBDHWFAE-UHFFFAOYSA-N
XLogP3.01
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ST061321
CID 2864982
ethyl 3-carbamoyl-6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyridine-5-carboxylate
CID 659057
ethyl 5-oxo-2-phenyl-4-(2-phenylethynyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 10668505
ST013406
CID 2727783
Cyclohexylmethyl 4-(2,4-difluorophenyl)-2-methyl-6-oxo-1,4,5,6-tetrahydropyridine-3-carboxylate
CID 15989860
Ethyl 4-(2-chlorophenyl)-5-cyano-6-methyl-2-phenyl-1,4-dihydropyridine-3-carboxylate
CID 46914315
Ethyl 5-(ethylcarbamoyl)-2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3-carboxylate
CID 10501925
Diethyl 2-methyl-4,6-diphenyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 10810475
Ethyl 5-[(ethylamino)carbonyl]-1,4-dihydro-6-methyl-2-phenyl-4-(2-phenylethynyl)-3-pyridinecarboxylate
CID 11796069
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
Allyl 7-methyl-2,4-dioxo-5-phenyl-1,2,3,4,5,8-hexahydropyrido[2,3-d]pyrimidine-6-carboxylate
CID 4232582

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyano-2-oxo-4,6-diphenyl-3,4-dihydro-1H-pyridine-5-carboxylate?
The IUPAC name of ethyl 3-cyano-2-oxo-4,6-diphenyl-3,4-dihydro-1H-pyridine-5-carboxylate (CID 12550737) is ethyl 3-cyano-2-oxo-4,6-diphenyl-3,4-dihydro-1H-pyridine-5-carboxylate.
What is the SMILES notation for ethyl 3-cyano-2-oxo-4,6-diphenyl-3,4-dihydro-1H-pyridine-5-carboxylate?
The canonical SMILES for ethyl 3-cyano-2-oxo-4,6-diphenyl-3,4-dihydro-1H-pyridine-5-carboxylate is CCOC(=O)C1=C(c2ccccc2)NC(=O)C(C#N)C1c1ccccc1.
What is the InChIKey of ethyl 3-cyano-2-oxo-4,6-diphenyl-3,4-dihydro-1H-pyridine-5-carboxylate?
The InChIKey is LGZSOMCBDHWFAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O3/c1-2-26-21(25)18-17(14-9-5-3-6-10-14)16(13-22)20(24)23-19(18)15-11-7-4-8-12-15/h3-12,16-17H,2H2,1H3,(H,23,24).
What are the key properties of ethyl 3-cyano-2-oxo-4,6-diphenyl-3,4-dihydro-1H-pyridine-5-carboxylate?
ethyl 3-cyano-2-oxo-4,6-diphenyl-3,4-dihydro-1H-pyridine-5-carboxylate has a molecular weight of 346.39 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyano-2-oxo-4,6-diphenyl-3,4-dihydro-1H-pyridine-5-carboxylate is sourced from PubChem (CID 12550737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).