3-O-methyl 5-O-(2-phenylethyl) 4-(4-chloro-2-ethyl-1H-imidazol-5-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

C23H26ClN3O4 — CID 11503173

IUPAC3-O-methyl 5-O-(2-phenylethyl) 4-(4-chloro-2-ethyl-1H-imidazol-5-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCc1nc(Cl)c(C2C(C(=O)OC)=C(C)NC(C)=C2C(=O)OCCc2ccccc2)[nH]1
InChIInChI=1S/C23H26ClN3O4/c1-5-16-26-20(21(24)27-16)19-17(22(28)30-4)13(2)25-14(3)18(19)23(29)31-12-11-15-9-7-6-8-10-15/h6-10,19,25H,5,11-12H2,1-4H3,(H,26,27)
InChIKeyHMAIQFCCJLHSFP-UHFFFAOYSA-N
MW443.93 g/mol
LogP3.82
Rot. Bonds7

About 3-O-methyl 5-O-(2-phenylethyl) 4-(4-chloro-2-ethyl-1H-imidazol-5-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

3-O-methyl 5-O-(2-phenylethyl) 4-(4-chloro-2-ethyl-1H-imidazol-5-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 11503173) has the molecular formula C23H26ClN3O4 and a molecular weight of 443.93 g/mol. Its IUPAC name is 3-O-methyl 5-O-(2-phenylethyl) 4-(4-chloro-2-ethyl-1H-imidazol-5-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-methyl 5-O-(2-phenylethyl) 4-(4-chloro-2-ethyl-1H-imidazol-5-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID11503173
Molecular FormulaC23H26ClN3O4
Molecular Weight443.93 g/mol
Exact Mass443.16
IUPAC Name3-O-methyl 5-O-(2-phenylethyl) 4-(4-chloro-2-ethyl-1H-imidazol-5-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCc1nc(Cl)c(C2C(C(=O)OC)=C(C)NC(C)=C2C(=O)OCCc2ccccc2)[nH]1
InChIInChI=1S/C23H26ClN3O4/c1-5-16-26-20(21(24)27-16)19-17(22(28)30-4)13(2)25-14(3)18(19)23(29)31-12-11-15-9-7-6-8-10-15/h6-10,19,25H,5,11-12H2,1-4H3,(H,26,27)
InChIKeyHMAIQFCCJLHSFP-UHFFFAOYSA-N
XLogP3.82
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.93
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-O-methyl 5-O-(2-phenylethyl) 4-(4-chloro-2-ethyl-1H-imidazol-5-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate with MolForge

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Related Compounds

dibenzyl 4-(4-chloro-2-ethyl-1H-imidazol-5-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 11569689
3-O-ethyl 5-O-propyl 4-(4-chloro-2-ethyl-1H-imidazol-5-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 11574781
5-O-(2-methoxyethyl) 3-O-methyl 2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 21364275
dicyclohexyl 4-(4-chloro-2-ethyl-1H-imidazol-5-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 11641675
2-phenylethyl 2,6-dimethyl-4-(6-methyl-2-pyridinyl)-5-nitro-1,4-dihydropyridine-3-carboxylate
CID 10596738
dimethyl 4-(1-benzyl-5-methylpyrazol-4-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 10318527
diethyl 2,6-dimethyl-4-(2-phenylethyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 3457513
4-(2,3-dichlorophenyl)-5-[2-(4-methoxyphenyl)ethoxycarbonyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid
CID 141332494
3-phenylpropyl 4-(2,3-dichlorophenyl)-5-(3-methoxypropyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
CID 54486898
2-phenylethyl 4-(3,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 3728094
5-O-benzyl 3-O-methyl 2,6-dimethyl-4-(2-phenyl-1H-imidazol-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 11442124
bis(3-phenylpropyl) 2,6-dimethyl-4-(2-phenyl-1H-imidazol-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 11330630

Frequently Asked Questions

What is the IUPAC name of 3-O-methyl 5-O-(2-phenylethyl) 4-(4-chloro-2-ethyl-1H-imidazol-5-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 3-O-methyl 5-O-(2-phenylethyl) 4-(4-chloro-2-ethyl-1H-imidazol-5-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 11503173) is 3-O-methyl 5-O-(2-phenylethyl) 4-(4-chloro-2-ethyl-1H-imidazol-5-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-methyl 5-O-(2-phenylethyl) 4-(4-chloro-2-ethyl-1H-imidazol-5-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 3-O-methyl 5-O-(2-phenylethyl) 4-(4-chloro-2-ethyl-1H-imidazol-5-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is CCc1nc(Cl)c(C2C(C(=O)OC)=C(C)NC(C)=C2C(=O)OCCc2ccccc2)[nH]1.
What is the InChIKey of 3-O-methyl 5-O-(2-phenylethyl) 4-(4-chloro-2-ethyl-1H-imidazol-5-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is HMAIQFCCJLHSFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O4/c1-5-16-26-20(21(24)27-16)19-17(22(28)30-4)13(2)25-14(3)18(19)23(29)31-12-11-15-9-7-6-8-10-15/h6-10,19,25H,5,11-12H2,1-4H3,(H,26,27).
What are the key properties of 3-O-methyl 5-O-(2-phenylethyl) 4-(4-chloro-2-ethyl-1H-imidazol-5-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
3-O-methyl 5-O-(2-phenylethyl) 4-(4-chloro-2-ethyl-1H-imidazol-5-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 443.93 g/mol, XLogP of 3.82, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-methyl 5-O-(2-phenylethyl) 4-(4-chloro-2-ethyl-1H-imidazol-5-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 11503173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).