methyl 5-acetyl-4-(3-imidazol-1-ylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate

C20H21N3O3 — CID 11725497

IUPACmethyl 5-acetyl-4-(3-imidazol-1-ylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(C)=O)C1c1cccc(-n2ccnc2)c1
InChIInChI=1S/C20H21N3O3/c1-12-17(14(3)24)19(18(13(2)22-12)20(25)26-4)15-6-5-7-16(10-15)23-9-8-21-11-23/h5-11,19,22H,1-4H3
InChIKeyIVJXXMIUMPFHSU-UHFFFAOYSA-N
MW351.41 g/mol
LogP2.87
Rot. Bonds4

About methyl 5-acetyl-4-(3-imidazol-1-ylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate

methyl 5-acetyl-4-(3-imidazol-1-ylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 11725497) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is methyl 5-acetyl-4-(3-imidazol-1-ylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-acetyl-4-(3-imidazol-1-ylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
PubChem CID11725497
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Namemethyl 5-acetyl-4-(3-imidazol-1-ylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(C)=O)C1c1cccc(-n2ccnc2)c1
InChIInChI=1S/C20H21N3O3/c1-12-17(14(3)24)19(18(13(2)22-12)20(25)26-4)15-6-5-7-16(10-15)23-9-8-21-11-23/h5-11,19,22H,1-4H3
InChIKeyIVJXXMIUMPFHSU-UHFFFAOYSA-N
XLogP2.87
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-acetyl-4-(3-imidazol-1-ylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of methyl 5-acetyl-4-(3-imidazol-1-ylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate (CID 11725497) is methyl 5-acetyl-4-(3-imidazol-1-ylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for methyl 5-acetyl-4-(3-imidazol-1-ylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for methyl 5-acetyl-4-(3-imidazol-1-ylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate is COC(=O)C1=C(C)NC(C)=C(C(C)=O)C1c1cccc(-n2ccnc2)c1.
What is the InChIKey of methyl 5-acetyl-4-(3-imidazol-1-ylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is IVJXXMIUMPFHSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-12-17(14(3)24)19(18(13(2)22-12)20(25)26-4)15-6-5-7-16(10-15)23-9-8-21-11-23/h5-11,19,22H,1-4H3.
What are the key properties of methyl 5-acetyl-4-(3-imidazol-1-ylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?
methyl 5-acetyl-4-(3-imidazol-1-ylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 351.41 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-acetyl-4-(3-imidazol-1-ylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 11725497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).