ethyl 1-(ethoxymethyl)-5-(ethylcarbamoyl)-2-methyl-6-phenyl-4-(2-phenylethynyl)-4H-pyridine-3-carboxylate

C29H32N2O4 — CID 10672116

IUPACethyl 1-(ethoxymethyl)-5-(ethylcarbamoyl)-2-methyl-6-phenyl-4-(2-phenylethynyl)-4H-pyridine-3-carboxylate
SMILESCCNC(=O)C1=C(c2ccccc2)N(COCC)C(C)=C(C(=O)OCC)C1C#Cc1ccccc1
InChIInChI=1S/C29H32N2O4/c1-5-30-28(32)26-24(19-18-22-14-10-8-11-15-22)25(29(33)35-7-3)21(4)31(20-34-6-2)27(26)23-16-12-9-13-17-23/h8-17,24H,5-7,20H2,1-4H3,(H,30,32)
InChIKeyCGZLXTNBAIZSMX-UHFFFAOYSA-N
MW472.59 g/mol
LogP4.35
Rot. Bonds8

About ethyl 1-(ethoxymethyl)-5-(ethylcarbamoyl)-2-methyl-6-phenyl-4-(2-phenylethynyl)-4H-pyridine-3-carboxylate

ethyl 1-(ethoxymethyl)-5-(ethylcarbamoyl)-2-methyl-6-phenyl-4-(2-phenylethynyl)-4H-pyridine-3-carboxylate (PubChem CID 10672116) has the molecular formula C29H32N2O4 and a molecular weight of 472.59 g/mol. Its IUPAC name is ethyl 1-(ethoxymethyl)-5-(ethylcarbamoyl)-2-methyl-6-phenyl-4-(2-phenylethynyl)-4H-pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(ethoxymethyl)-5-(ethylcarbamoyl)-2-methyl-6-phenyl-4-(2-phenylethynyl)-4H-pyridine-3-carboxylate
PubChem CID10672116
Molecular FormulaC29H32N2O4
Molecular Weight472.59 g/mol
Exact Mass472.24
IUPAC Nameethyl 1-(ethoxymethyl)-5-(ethylcarbamoyl)-2-methyl-6-phenyl-4-(2-phenylethynyl)-4H-pyridine-3-carboxylate
SMILESCCNC(=O)C1=C(c2ccccc2)N(COCC)C(C)=C(C(=O)OCC)C1C#Cc1ccccc1
InChIInChI=1S/C29H32N2O4/c1-5-30-28(32)26-24(19-18-22-14-10-8-11-15-22)25(29(33)35-7-3)21(4)31(20-34-6-2)27(26)23-16-12-9-13-17-23/h8-17,24H,5-7,20H2,1-4H3,(H,30,32)
InChIKeyCGZLXTNBAIZSMX-UHFFFAOYSA-N
XLogP4.35
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 1-(ethoxymethyl)-5-(ethylcarbamoyl)-2-methyl-6-phenyl-4-(2-phenylethynyl)-4H-pyridine-3-carboxylate?
The IUPAC name of ethyl 1-(ethoxymethyl)-5-(ethylcarbamoyl)-2-methyl-6-phenyl-4-(2-phenylethynyl)-4H-pyridine-3-carboxylate (CID 10672116) is ethyl 1-(ethoxymethyl)-5-(ethylcarbamoyl)-2-methyl-6-phenyl-4-(2-phenylethynyl)-4H-pyridine-3-carboxylate.
What is the SMILES notation for ethyl 1-(ethoxymethyl)-5-(ethylcarbamoyl)-2-methyl-6-phenyl-4-(2-phenylethynyl)-4H-pyridine-3-carboxylate?
The canonical SMILES for ethyl 1-(ethoxymethyl)-5-(ethylcarbamoyl)-2-methyl-6-phenyl-4-(2-phenylethynyl)-4H-pyridine-3-carboxylate is CCNC(=O)C1=C(c2ccccc2)N(COCC)C(C)=C(C(=O)OCC)C1C#Cc1ccccc1.
What is the InChIKey of ethyl 1-(ethoxymethyl)-5-(ethylcarbamoyl)-2-methyl-6-phenyl-4-(2-phenylethynyl)-4H-pyridine-3-carboxylate?
The InChIKey is CGZLXTNBAIZSMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O4/c1-5-30-28(32)26-24(19-18-22-14-10-8-11-15-22)25(29(33)35-7-3)21(4)31(20-34-6-2)27(26)23-16-12-9-13-17-23/h8-17,24H,5-7,20H2,1-4H3,(H,30,32).
What are the key properties of ethyl 1-(ethoxymethyl)-5-(ethylcarbamoyl)-2-methyl-6-phenyl-4-(2-phenylethynyl)-4H-pyridine-3-carboxylate?
ethyl 1-(ethoxymethyl)-5-(ethylcarbamoyl)-2-methyl-6-phenyl-4-(2-phenylethynyl)-4H-pyridine-3-carboxylate has a molecular weight of 472.59 g/mol, XLogP of 4.35, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(ethoxymethyl)-5-(ethylcarbamoyl)-2-methyl-6-phenyl-4-(2-phenylethynyl)-4H-pyridine-3-carboxylate is sourced from PubChem (CID 10672116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).