dimethyl 4-(3-imidazol-1-ylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

C20H21N3O4 — CID 10429032

IUPACdimethyl 4-(3-imidazol-1-ylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(-n2ccnc2)c1
InChIInChI=1S/C20H21N3O4/c1-12-16(19(24)26-3)18(17(13(2)22-12)20(25)27-4)14-6-5-7-15(10-14)23-9-8-21-11-23/h5-11,18,22H,1-4H3
InChIKeyPKNZOFCPWRSAIV-UHFFFAOYSA-N
MW367.41 g/mol
LogP2.45
Rot. Bonds4

About dimethyl 4-(3-imidazol-1-ylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

dimethyl 4-(3-imidazol-1-ylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 10429032) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is dimethyl 4-(3-imidazol-1-ylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-(3-imidazol-1-ylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID10429032
Molecular FormulaC20H21N3O4
Molecular Weight367.41 g/mol
Exact Mass367.15
IUPAC Namedimethyl 4-(3-imidazol-1-ylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(-n2ccnc2)c1
InChIInChI=1S/C20H21N3O4/c1-12-16(19(24)26-3)18(17(13(2)22-12)20(25)27-4)14-6-5-7-15(10-14)23-9-8-21-11-23/h5-11,18,22H,1-4H3
InChIKeyPKNZOFCPWRSAIV-UHFFFAOYSA-N
XLogP2.45
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of dimethyl 4-(3-imidazol-1-ylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 4-(3-imidazol-1-ylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 10429032) is dimethyl 4-(3-imidazol-1-ylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 4-(3-imidazol-1-ylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 4-(3-imidazol-1-ylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(-n2ccnc2)c1.
What is the InChIKey of dimethyl 4-(3-imidazol-1-ylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is PKNZOFCPWRSAIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4/c1-12-16(19(24)26-3)18(17(13(2)22-12)20(25)27-4)14-6-5-7-15(10-14)23-9-8-21-11-23/h5-11,18,22H,1-4H3.
What are the key properties of dimethyl 4-(3-imidazol-1-ylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
dimethyl 4-(3-imidazol-1-ylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 367.41 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-(3-imidazol-1-ylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 10429032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).