3-O-methyl 5-O-propan-2-yl 4-(4,5-dichloro-1-methylimidazol-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

C17H21Cl2N3O4 — CID 23726682

IUPAC3-O-methyl 5-O-propan-2-yl 4-(4,5-dichloro-1-methylimidazol-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1nc(Cl)c(Cl)n1C
InChIInChI=1S/C17H21Cl2N3O4/c1-7(2)26-17(24)11-9(4)20-8(3)10(16(23)25-6)12(11)15-21-13(18)14(19)22(15)5/h7,12,20H,1-6H3
InChIKeyGPEXBIUWVLBMOK-UHFFFAOYSA-N
MW402.28 g/mol
LogP3.09
Rot. Bonds4

About 3-O-methyl 5-O-propan-2-yl 4-(4,5-dichloro-1-methylimidazol-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

3-O-methyl 5-O-propan-2-yl 4-(4,5-dichloro-1-methylimidazol-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 23726682) has the molecular formula C17H21Cl2N3O4 and a molecular weight of 402.28 g/mol. Its IUPAC name is 3-O-methyl 5-O-propan-2-yl 4-(4,5-dichloro-1-methylimidazol-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-methyl 5-O-propan-2-yl 4-(4,5-dichloro-1-methylimidazol-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID23726682
Molecular FormulaC17H21Cl2N3O4
Molecular Weight402.28 g/mol
Exact Mass401.09
IUPAC Name3-O-methyl 5-O-propan-2-yl 4-(4,5-dichloro-1-methylimidazol-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1nc(Cl)c(Cl)n1C
InChIInChI=1S/C17H21Cl2N3O4/c1-7(2)26-17(24)11-9(4)20-8(3)10(16(23)25-6)12(11)15-21-13(18)14(19)22(15)5/h7,12,20H,1-6H3
InChIKeyGPEXBIUWVLBMOK-UHFFFAOYSA-N
XLogP3.09
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.28
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-propan-2-yl 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 150294238
3-O-cyclohexyl 5-O-propan-2-yl 4-(4,5-dichloro-1H-imidazol-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 11015913
dimethyl 4-(2,4-dichloro-3-pyridinyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 117072516
3-O-methyl 5-O-propan-2-yl 4-(3-chlorophenyl)-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70088466
dipropan-2-yl 4-(4-iodophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 34314939
3-O-methyl 5-O-propan-2-yl 4-(2,4-dichlorophenyl)-2-(hydroxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 165367284
5-O-methyl 3-O-propan-2-yl (4R)-4-(2-chlorophenyl)-2-methyl-6-[(Z)-3-oxobut-1-enyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 92857308
5-O-(1-cyanoethyl) 3-O-methyl 4-(2-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 67923856
propan-2-yl 4-(2,3-dichlorophenyl)-5-(imidazole-1-carbonyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
CID 67724396
5-O-ethyl 3-O-methyl (4S)-4-(3,4-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 92846982
5-O-ethyl 3-O-methyl 2,6-dimethyl-4-(1-methyl-5-nitroimidazol-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 10992121

Frequently Asked Questions

What is the IUPAC name of 3-O-methyl 5-O-propan-2-yl 4-(4,5-dichloro-1-methylimidazol-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 3-O-methyl 5-O-propan-2-yl 4-(4,5-dichloro-1-methylimidazol-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 23726682) is 3-O-methyl 5-O-propan-2-yl 4-(4,5-dichloro-1-methylimidazol-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-methyl 5-O-propan-2-yl 4-(4,5-dichloro-1-methylimidazol-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 3-O-methyl 5-O-propan-2-yl 4-(4,5-dichloro-1-methylimidazol-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1nc(Cl)c(Cl)n1C.
What is the InChIKey of 3-O-methyl 5-O-propan-2-yl 4-(4,5-dichloro-1-methylimidazol-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is GPEXBIUWVLBMOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21Cl2N3O4/c1-7(2)26-17(24)11-9(4)20-8(3)10(16(23)25-6)12(11)15-21-13(18)14(19)22(15)5/h7,12,20H,1-6H3.
What are the key properties of 3-O-methyl 5-O-propan-2-yl 4-(4,5-dichloro-1-methylimidazol-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
3-O-methyl 5-O-propan-2-yl 4-(4,5-dichloro-1-methylimidazol-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 402.28 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-methyl 5-O-propan-2-yl 4-(4,5-dichloro-1-methylimidazol-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 23726682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).