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

C32H29NO4 — CID 10097145

IUPAC5-O-benzyl 3-O-propyl 2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCCOC(=O)C1=C(C)NC(c2ccccc2)=C(C(=O)OCc2ccccc2)C1C#Cc1ccccc1
InChIInChI=1S/C32H29NO4/c1-3-21-36-31(34)28-23(2)33-30(26-17-11-6-12-18-26)29(27(28)20-19-24-13-7-4-8-14-24)32(35)37-22-25-15-9-5-10-16-25/h4-18,27,33H,3,21-22H2,1-2H3
InChIKeyXFFNPAIBLFWQBS-UHFFFAOYSA-N
MW491.59 g/mol
LogP5.64
Rot. Bonds7

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

5-O-benzyl 3-O-propyl 2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 10097145) has the molecular formula C32H29NO4 and a molecular weight of 491.59 g/mol. Its IUPAC name is 5-O-benzyl 3-O-propyl 2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-benzyl 3-O-propyl 2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID10097145
Molecular FormulaC32H29NO4
Molecular Weight491.59 g/mol
Exact Mass491.21
IUPAC Name5-O-benzyl 3-O-propyl 2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCCOC(=O)C1=C(C)NC(c2ccccc2)=C(C(=O)OCc2ccccc2)C1C#Cc1ccccc1
InChIInChI=1S/C32H29NO4/c1-3-21-36-31(34)28-23(2)33-30(26-17-11-6-12-18-26)29(27(28)20-19-24-13-7-4-8-14-24)32(35)37-22-25-15-9-5-10-16-25/h4-18,27,33H,3,21-22H2,1-2H3
InChIKeyXFFNPAIBLFWQBS-UHFFFAOYSA-N
XLogP5.64
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.59
LogP ≤ 55.64
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-propyl 2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-benzyl 3-O-propyl 2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 10097145) is 5-O-benzyl 3-O-propyl 2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-benzyl 3-O-propyl 2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-benzyl 3-O-propyl 2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate is CCCOC(=O)C1=C(C)NC(c2ccccc2)=C(C(=O)OCc2ccccc2)C1C#Cc1ccccc1.
What is the InChIKey of 5-O-benzyl 3-O-propyl 2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is XFFNPAIBLFWQBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29NO4/c1-3-21-36-31(34)28-23(2)33-30(26-17-11-6-12-18-26)29(27(28)20-19-24-13-7-4-8-14-24)32(35)37-22-25-15-9-5-10-16-25/h4-18,27,33H,3,21-22H2,1-2H3.
What are the key properties of 5-O-benzyl 3-O-propyl 2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate?
5-O-benzyl 3-O-propyl 2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 491.59 g/mol, XLogP of 5.64, 7 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-propyl 2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 10097145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).