ethyl 5-(ethylcarbamoyl)-6-methyl-2-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3-carboxylate

C26H26N2O3 — CID 11796069

IUPACethyl 5-(ethylcarbamoyl)-6-methyl-2-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3-carboxylate
SMILESCCNC(=O)C1=C(C)NC(c2ccccc2)=C(C(=O)OCC)C1C#Cc1ccccc1
InChIInChI=1S/C26H26N2O3/c1-4-27-25(29)22-18(3)28-24(20-14-10-7-11-15-20)23(26(30)31-5-2)21(22)17-16-19-12-8-6-9-13-19/h6-15,21,28H,4-5H2,1-3H3,(H,27,29)
InChIKeyNGYVWUCYIMFLPI-UHFFFAOYSA-N
MW414.51 g/mol
LogP3.64
Rot. Bonds5

About ethyl 5-(ethylcarbamoyl)-6-methyl-2-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3-carboxylate

ethyl 5-(ethylcarbamoyl)-6-methyl-2-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3-carboxylate (PubChem CID 11796069) has the molecular formula C26H26N2O3 and a molecular weight of 414.51 g/mol. Its IUPAC name is ethyl 5-(ethylcarbamoyl)-6-methyl-2-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(ethylcarbamoyl)-6-methyl-2-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3-carboxylate
PubChem CID11796069
Molecular FormulaC26H26N2O3
Molecular Weight414.51 g/mol
Exact Mass414.19
IUPAC Nameethyl 5-(ethylcarbamoyl)-6-methyl-2-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3-carboxylate
SMILESCCNC(=O)C1=C(C)NC(c2ccccc2)=C(C(=O)OCC)C1C#Cc1ccccc1
InChIInChI=1S/C26H26N2O3/c1-4-27-25(29)22-18(3)28-24(20-14-10-7-11-15-20)23(26(30)31-5-2)21(22)17-16-19-12-8-6-9-13-19/h6-15,21,28H,4-5H2,1-3H3,(H,27,29)
InChIKeyNGYVWUCYIMFLPI-UHFFFAOYSA-N
XLogP3.64
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(ethylcarbamoyl)-6-methyl-2-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of ethyl 5-(ethylcarbamoyl)-6-methyl-2-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3-carboxylate (CID 11796069) is ethyl 5-(ethylcarbamoyl)-6-methyl-2-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-(ethylcarbamoyl)-6-methyl-2-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for ethyl 5-(ethylcarbamoyl)-6-methyl-2-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3-carboxylate is CCNC(=O)C1=C(C)NC(c2ccccc2)=C(C(=O)OCC)C1C#Cc1ccccc1.
What is the InChIKey of ethyl 5-(ethylcarbamoyl)-6-methyl-2-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3-carboxylate?
The InChIKey is NGYVWUCYIMFLPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O3/c1-4-27-25(29)22-18(3)28-24(20-14-10-7-11-15-20)23(26(30)31-5-2)21(22)17-16-19-12-8-6-9-13-19/h6-15,21,28H,4-5H2,1-3H3,(H,27,29).
What are the key properties of ethyl 5-(ethylcarbamoyl)-6-methyl-2-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3-carboxylate?
ethyl 5-(ethylcarbamoyl)-6-methyl-2-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3-carboxylate has a molecular weight of 414.51 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(ethylcarbamoyl)-6-methyl-2-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 11796069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).