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

C19H26ClN3O4 — CID 11574781

IUPAC3-O-ethyl 5-O-propyl 4-(4-chloro-2-ethyl-1H-imidazol-5-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1[nH]c(CC)nc1Cl
InChIInChI=1S/C19H26ClN3O4/c1-6-9-27-19(25)14-11(5)21-10(4)13(18(24)26-8-3)15(14)16-17(20)23-12(7-2)22-16/h15,21H,6-9H2,1-5H3,(H,22,23)
InChIKeyHSUSRPPQUJSMEU-UHFFFAOYSA-N
MW395.89 g/mol
LogP3.38
Rot. Bonds7

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

3-O-ethyl 5-O-propyl 4-(4-chloro-2-ethyl-1H-imidazol-5-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 11574781) has the molecular formula C19H26ClN3O4 and a molecular weight of 395.89 g/mol. Its IUPAC name is 3-O-ethyl 5-O-propyl 4-(4-chloro-2-ethyl-1H-imidazol-5-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-ethyl 5-O-propyl 4-(4-chloro-2-ethyl-1H-imidazol-5-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID11574781
Molecular FormulaC19H26ClN3O4
Molecular Weight395.89 g/mol
Exact Mass395.16
IUPAC Name3-O-ethyl 5-O-propyl 4-(4-chloro-2-ethyl-1H-imidazol-5-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1[nH]c(CC)nc1Cl
InChIInChI=1S/C19H26ClN3O4/c1-6-9-27-19(25)14-11(5)21-10(4)13(18(24)26-8-3)15(14)16-17(20)23-12(7-2)22-16/h15,21H,6-9H2,1-5H3,(H,22,23)
InChIKeyHSUSRPPQUJSMEU-UHFFFAOYSA-N
XLogP3.38
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.89
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-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
dicyclohexyl 4-(4-chloro-2-ethyl-1H-imidazol-5-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 11641675
dipropyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 141441215
5-O-ethyl 3-O-methyl 4-(4,5-dichloro-1-methylimidazol-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 23726606
3-O-methyl 5-O-propyl 2,6-dimethyl-4-pyridin-4-yl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70007670
diethyl 4-(2-chloro-7-methylquinolin-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 1170171
diethyl 2,6-dimethyl-4-(2-methylpropyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 90371743
bis(2-methylpropyl) 4-(4,5-dichloro-1H-imidazol-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 11123133
diethyl 2,6-dimethyl-4-(6-methyl-2-pyridinyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 2729685
3-O-ethyl 5-O-(2-hydroxyethyl) 4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 19734465
5-O-ethyl 3-O-methyl (4S)-4-(3,4-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 92846982

Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 5-O-propyl 4-(4-chloro-2-ethyl-1H-imidazol-5-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 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) is 3-O-ethyl 5-O-propyl 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-ethyl 5-O-propyl 4-(4-chloro-2-ethyl-1H-imidazol-5-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 3-O-ethyl 5-O-propyl 4-(4-chloro-2-ethyl-1H-imidazol-5-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is CCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1[nH]c(CC)nc1Cl.
What is the InChIKey of 3-O-ethyl 5-O-propyl 4-(4-chloro-2-ethyl-1H-imidazol-5-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is HSUSRPPQUJSMEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClN3O4/c1-6-9-27-19(25)14-11(5)21-10(4)13(18(24)26-8-3)15(14)16-17(20)23-12(7-2)22-16/h15,21H,6-9H2,1-5H3,(H,22,23).
What are the key properties of 3-O-ethyl 5-O-propyl 4-(4-chloro-2-ethyl-1H-imidazol-5-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
3-O-ethyl 5-O-propyl 4-(4-chloro-2-ethyl-1H-imidazol-5-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 395.89 g/mol, XLogP of 3.38, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-ethyl 5-O-propyl 4-(4-chloro-2-ethyl-1H-imidazol-5-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 11574781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).