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

C28H27NO4 — CID 10551147

IUPAC3-O-benzyl 5-O-ethyl 2-cyclopropyl-6-methyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C2CC2)=C(C(=O)OCc2ccccc2)C1C#Cc1ccccc1
InChIInChI=1S/C28H27NO4/c1-3-32-27(30)24-19(2)29-26(22-15-16-22)25(23(24)17-14-20-10-6-4-7-11-20)28(31)33-18-21-12-8-5-9-13-21/h4-13,22-23,29H,3,15-16,18H2,1-2H3
InChIKeyCAGJPODZEXPAJO-UHFFFAOYSA-N
MW441.53 g/mol
LogP4.50
Rot. Bonds6

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

3-O-benzyl 5-O-ethyl 2-cyclopropyl-6-methyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 10551147) has the molecular formula C28H27NO4 and a molecular weight of 441.53 g/mol. Its IUPAC name is 3-O-benzyl 5-O-ethyl 2-cyclopropyl-6-methyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-benzyl 5-O-ethyl 2-cyclopropyl-6-methyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID10551147
Molecular FormulaC28H27NO4
Molecular Weight441.53 g/mol
Exact Mass441.19
IUPAC Name3-O-benzyl 5-O-ethyl 2-cyclopropyl-6-methyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C2CC2)=C(C(=O)OCc2ccccc2)C1C#Cc1ccccc1
InChIInChI=1S/C28H27NO4/c1-3-32-27(30)24-19(2)29-26(22-15-16-22)25(23(24)17-14-20-10-6-4-7-11-20)28(31)33-18-21-12-8-5-9-13-21/h4-13,22-23,29H,3,15-16,18H2,1-2H3
InChIKeyCAGJPODZEXPAJO-UHFFFAOYSA-N
XLogP4.50
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 54.50
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 3-O-benzyl 5-O-ethyl 2-cyclopropyl-6-methyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 3-O-benzyl 5-O-ethyl 2-cyclopropyl-6-methyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 10551147) is 3-O-benzyl 5-O-ethyl 2-cyclopropyl-6-methyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-benzyl 5-O-ethyl 2-cyclopropyl-6-methyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 3-O-benzyl 5-O-ethyl 2-cyclopropyl-6-methyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)NC(C2CC2)=C(C(=O)OCc2ccccc2)C1C#Cc1ccccc1.
What is the InChIKey of 3-O-benzyl 5-O-ethyl 2-cyclopropyl-6-methyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is CAGJPODZEXPAJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO4/c1-3-32-27(30)24-19(2)29-26(22-15-16-22)25(23(24)17-14-20-10-6-4-7-11-20)28(31)33-18-21-12-8-5-9-13-21/h4-13,22-23,29H,3,15-16,18H2,1-2H3.
What are the key properties of 3-O-benzyl 5-O-ethyl 2-cyclopropyl-6-methyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate?
3-O-benzyl 5-O-ethyl 2-cyclopropyl-6-methyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 441.53 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-benzyl 5-O-ethyl 2-cyclopropyl-6-methyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 10551147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).