5-O-benzyl 3-O-methyl 2,6-dimethyl-4-(2-phenyl-1H-imidazol-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate

C26H25N3O4 — CID 11442124

IUPAC5-O-benzyl 3-O-methyl 2,6-dimethyl-4-(2-phenyl-1H-imidazol-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OCc2ccccc2)C1c1cnc(-c2ccccc2)[nH]1
InChIInChI=1S/C26H25N3O4/c1-16-21(25(30)32-3)23(20-14-27-24(29-20)19-12-8-5-9-13-19)22(17(2)28-16)26(31)33-15-18-10-6-4-7-11-18/h4-14,23,28H,15H2,1-3H3,(H,27,29)
InChIKeyZMENPDOKNUXVRE-UHFFFAOYSA-N
MW443.50 g/mol
LogP4.23
Rot. Bonds6

About 5-O-benzyl 3-O-methyl 2,6-dimethyl-4-(2-phenyl-1H-imidazol-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate

5-O-benzyl 3-O-methyl 2,6-dimethyl-4-(2-phenyl-1H-imidazol-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 11442124) has the molecular formula C26H25N3O4 and a molecular weight of 443.50 g/mol. Its IUPAC name is 5-O-benzyl 3-O-methyl 2,6-dimethyl-4-(2-phenyl-1H-imidazol-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-benzyl 3-O-methyl 2,6-dimethyl-4-(2-phenyl-1H-imidazol-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID11442124
Molecular FormulaC26H25N3O4
Molecular Weight443.50 g/mol
Exact Mass443.18
IUPAC Name5-O-benzyl 3-O-methyl 2,6-dimethyl-4-(2-phenyl-1H-imidazol-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OCc2ccccc2)C1c1cnc(-c2ccccc2)[nH]1
InChIInChI=1S/C26H25N3O4/c1-16-21(25(30)32-3)23(20-14-27-24(29-20)19-12-8-5-9-13-19)22(17(2)28-16)26(31)33-15-18-10-6-4-7-11-18/h4-14,23,28H,15H2,1-3H3,(H,27,29)
InChIKeyZMENPDOKNUXVRE-UHFFFAOYSA-N
XLogP4.23
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

bis(3-phenylpropyl) 2,6-dimethyl-4-(2-phenyl-1H-imidazol-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 11330630
bis(4-phenylbutyl) 2,6-dimethyl-4-(2-phenyl-1H-imidazol-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 11204210
bis(3-cyclopentylpropyl) 2,6-dimethyl-4-(2-phenyl-1H-imidazol-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 11168962
dibenzyl 4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 169409735
dibenzyl 4-(4-chloro-2-ethyl-1H-imidazol-5-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 11569689
dibenzyl 2,6-dimethyl-4-(4-phenylthiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 46227418
dimethyl 4-(4-methoxy-3-phenylmethoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 4607750
benzyl 2-(6-bromo-3-pyridinyl)-1H-imidazole-5-carboxylate
CID 86698188
5-O-(2-methoxyethyl) 3-O-methyl 2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 21364275
dimethyl 2,6-dimethyl-4-(2-phenyl-1,3-thiazol-4-yl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 12942918
methyl (5S)-7-methyl-2,4-dioxo-5-(4-phenylmethoxyphenyl)-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 1189318
dimethyl 4-(1-benzyl-5-methylpyrazol-4-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 10318527

Frequently Asked Questions

What is the IUPAC name of 5-O-benzyl 3-O-methyl 2,6-dimethyl-4-(2-phenyl-1H-imidazol-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-benzyl 3-O-methyl 2,6-dimethyl-4-(2-phenyl-1H-imidazol-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 11442124) is 5-O-benzyl 3-O-methyl 2,6-dimethyl-4-(2-phenyl-1H-imidazol-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-benzyl 3-O-methyl 2,6-dimethyl-4-(2-phenyl-1H-imidazol-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-benzyl 3-O-methyl 2,6-dimethyl-4-(2-phenyl-1H-imidazol-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)NC(C)=C(C(=O)OCc2ccccc2)C1c1cnc(-c2ccccc2)[nH]1.
What is the InChIKey of 5-O-benzyl 3-O-methyl 2,6-dimethyl-4-(2-phenyl-1H-imidazol-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is ZMENPDOKNUXVRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O4/c1-16-21(25(30)32-3)23(20-14-27-24(29-20)19-12-8-5-9-13-19)22(17(2)28-16)26(31)33-15-18-10-6-4-7-11-18/h4-14,23,28H,15H2,1-3H3,(H,27,29).
What are the key properties of 5-O-benzyl 3-O-methyl 2,6-dimethyl-4-(2-phenyl-1H-imidazol-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate?
5-O-benzyl 3-O-methyl 2,6-dimethyl-4-(2-phenyl-1H-imidazol-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 443.50 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-benzyl 3-O-methyl 2,6-dimethyl-4-(2-phenyl-1H-imidazol-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 11442124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).