5-O-benzyl 3-O-ethyl (4S)-2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate

C31H27NO4 — CID 10028016

IUPAC5-O-benzyl 3-O-ethyl (4S)-2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(c2ccccc2)=C(C(=O)OCc2ccccc2)[C@H]1C#Cc1ccccc1
InChIInChI=1S/C31H27NO4/c1-3-35-30(33)27-22(2)32-29(25-17-11-6-12-18-25)28(26(27)20-19-23-13-7-4-8-14-23)31(34)36-21-24-15-9-5-10-16-24/h4-18,26,32H,3,21H2,1-2H3/t26-/m0/s1
InChIKeySNVFDPHQAOXWJZ-SANMLTNESA-N
MW477.56 g/mol
LogP5.25
Rot. Bonds6

About 5-O-benzyl 3-O-ethyl (4S)-2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate

5-O-benzyl 3-O-ethyl (4S)-2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 10028016) has the molecular formula C31H27NO4 and a molecular weight of 477.56 g/mol. Its IUPAC name is 5-O-benzyl 3-O-ethyl (4S)-2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-benzyl 3-O-ethyl (4S)-2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID10028016
Molecular FormulaC31H27NO4
Molecular Weight477.56 g/mol
Exact Mass477.19
IUPAC Name5-O-benzyl 3-O-ethyl (4S)-2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(c2ccccc2)=C(C(=O)OCc2ccccc2)[C@H]1C#Cc1ccccc1
InChIInChI=1S/C31H27NO4/c1-3-35-30(33)27-22(2)32-29(25-17-11-6-12-18-25)28(26(27)20-19-23-13-7-4-8-14-23)31(34)36-21-24-15-9-5-10-16-24/h4-18,26,32H,3,21H2,1-2H3/t26-/m0/s1
InChIKeySNVFDPHQAOXWJZ-SANMLTNESA-N
XLogP5.25
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.56
LogP ≤ 55.25
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 5-O-benzyl 3-O-ethyl (4S)-2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-benzyl 3-O-ethyl (4S)-2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 10028016) is 5-O-benzyl 3-O-ethyl (4S)-2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-benzyl 3-O-ethyl (4S)-2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-benzyl 3-O-ethyl (4S)-2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)NC(c2ccccc2)=C(C(=O)OCc2ccccc2)[C@H]1C#Cc1ccccc1.
What is the InChIKey of 5-O-benzyl 3-O-ethyl (4S)-2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is SNVFDPHQAOXWJZ-SANMLTNESA-N. The full InChI is InChI=1S/C31H27NO4/c1-3-35-30(33)27-22(2)32-29(25-17-11-6-12-18-25)28(26(27)20-19-23-13-7-4-8-14-23)31(34)36-21-24-15-9-5-10-16-24/h4-18,26,32H,3,21H2,1-2H3/t26-/m0/s1.
What are the key properties of 5-O-benzyl 3-O-ethyl (4S)-2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate?
5-O-benzyl 3-O-ethyl (4S)-2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 477.56 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-benzyl 3-O-ethyl (4S)-2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 10028016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).