5-O-benzyl 3-O-ethyl 2,4-dimethyl-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate

C24H25NO4 — CID 10715488

IUPAC5-O-benzyl 3-O-ethyl 2,4-dimethyl-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(c2ccccc2)=C(C(=O)OCc2ccccc2)C1C
InChIInChI=1S/C24H25NO4/c1-4-28-23(26)20-16(2)21(24(27)29-15-18-11-7-5-8-12-18)22(25-17(20)3)19-13-9-6-10-14-19/h5-14,16,25H,4,15H2,1-3H3
InChIKeyCVNQEEHTGSYRLN-UHFFFAOYSA-N
MW391.47 g/mol
LogP4.22
Rot. Bonds6

About 5-O-benzyl 3-O-ethyl 2,4-dimethyl-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate

5-O-benzyl 3-O-ethyl 2,4-dimethyl-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 10715488) has the molecular formula C24H25NO4 and a molecular weight of 391.47 g/mol. Its IUPAC name is 5-O-benzyl 3-O-ethyl 2,4-dimethyl-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-benzyl 3-O-ethyl 2,4-dimethyl-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID10715488
Molecular FormulaC24H25NO4
Molecular Weight391.47 g/mol
Exact Mass391.18
IUPAC Name5-O-benzyl 3-O-ethyl 2,4-dimethyl-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(c2ccccc2)=C(C(=O)OCc2ccccc2)C1C
InChIInChI=1S/C24H25NO4/c1-4-28-23(26)20-16(2)21(24(27)29-15-18-11-7-5-8-12-18)22(25-17(20)3)19-13-9-6-10-14-19/h5-14,16,25H,4,15H2,1-3H3
InChIKeyCVNQEEHTGSYRLN-UHFFFAOYSA-N
XLogP4.22
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-O-benzyl 3-O-ethyl 2,4-dimethyl-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-benzyl 3-O-ethyl 2,4-dimethyl-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 10715488) is 5-O-benzyl 3-O-ethyl 2,4-dimethyl-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-benzyl 3-O-ethyl 2,4-dimethyl-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-benzyl 3-O-ethyl 2,4-dimethyl-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)NC(c2ccccc2)=C(C(=O)OCc2ccccc2)C1C.
What is the InChIKey of 5-O-benzyl 3-O-ethyl 2,4-dimethyl-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is CVNQEEHTGSYRLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO4/c1-4-28-23(26)20-16(2)21(24(27)29-15-18-11-7-5-8-12-18)22(25-17(20)3)19-13-9-6-10-14-19/h5-14,16,25H,4,15H2,1-3H3.
What are the key properties of 5-O-benzyl 3-O-ethyl 2,4-dimethyl-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate?
5-O-benzyl 3-O-ethyl 2,4-dimethyl-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 391.47 g/mol, XLogP of 4.22, 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 2,4-dimethyl-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 10715488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).