3-O,5-O-dimethyl 4-O-phenacyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate

C20H21NO7 — CID 42964078

IUPAC3-O,5-O-dimethyl 4-O-phenacyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1C(=O)OCC(=O)c1ccccc1
InChIInChI=1S/C20H21NO7/c1-11-15(18(23)26-3)17(16(12(2)21-11)19(24)27-4)20(25)28-10-14(22)13-8-6-5-7-9-13/h5-9,17,21H,10H2,1-4H3
InChIKeyYCETXXIFGBETNE-UHFFFAOYSA-N
MW387.39 g/mol
LogP1.53
Rot. Bonds6

About 3-O,5-O-dimethyl 4-O-phenacyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate

3-O,5-O-dimethyl 4-O-phenacyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate (PubChem CID 42964078) has the molecular formula C20H21NO7 and a molecular weight of 387.39 g/mol. Its IUPAC name is 3-O,5-O-dimethyl 4-O-phenacyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate.

Molecular Properties

Compound Name3-O,5-O-dimethyl 4-O-phenacyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate
PubChem CID42964078
Molecular FormulaC20H21NO7
Molecular Weight387.39 g/mol
Exact Mass387.13
IUPAC Name3-O,5-O-dimethyl 4-O-phenacyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1C(=O)OCC(=O)c1ccccc1
InChIInChI=1S/C20H21NO7/c1-11-15(18(23)26-3)17(16(12(2)21-11)19(24)27-4)20(25)28-10-14(22)13-8-6-5-7-9-13/h5-9,17,21H,10H2,1-4H3
InChIKeyYCETXXIFGBETNE-UHFFFAOYSA-N
XLogP1.53
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.39
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

3-O,5-O-dimethyl 4-O-[2-oxo-2-(N-propan-2-ylanilino)ethyl] 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate
CID 42964073
5-O-(2-methoxyethyl) 3-O-methyl 2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 21364275
4-O-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 3-O,5-O-dimethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate
CID 4858055
3-O,5-O-diethyl 4-O-[2-(2-methoxyanilino)-2-oxoethyl] 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate
CID 23761858
4-O-[2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-O,5-O-dimethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate
CID 42964074
(4R)-5-methoxycarbonyl-2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3-carboxylic acid
CID 15004146
4-O-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-O,5-O-dimethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate
CID 42964076
4-[3,5-bis(methoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]benzoic acid
CID 19176749
3-O-methyl 5-O-prop-2-enyl 2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 10520258
diethyl 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate;ethyl benzoate
CID 91927684
6-O-methyl 7-O-phenacyl (1S,2R,4S,5S,6R,7S)-tricyclo[3.2.2.02,4]non-8-ene-6,7-dicarboxylate
CID 99719810
4-O-[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-O,5-O-diethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate
CID 4073108

Frequently Asked Questions

What is the IUPAC name of 3-O,5-O-dimethyl 4-O-phenacyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate?
The IUPAC name of 3-O,5-O-dimethyl 4-O-phenacyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate (CID 42964078) is 3-O,5-O-dimethyl 4-O-phenacyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate.
What is the SMILES notation for 3-O,5-O-dimethyl 4-O-phenacyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate?
The canonical SMILES for 3-O,5-O-dimethyl 4-O-phenacyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate is COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1C(=O)OCC(=O)c1ccccc1.
What is the InChIKey of 3-O,5-O-dimethyl 4-O-phenacyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate?
The InChIKey is YCETXXIFGBETNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO7/c1-11-15(18(23)26-3)17(16(12(2)21-11)19(24)27-4)20(25)28-10-14(22)13-8-6-5-7-9-13/h5-9,17,21H,10H2,1-4H3.
What are the key properties of 3-O,5-O-dimethyl 4-O-phenacyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate?
3-O,5-O-dimethyl 4-O-phenacyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate has a molecular weight of 387.39 g/mol, XLogP of 1.53, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O,5-O-dimethyl 4-O-phenacyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate is sourced from PubChem (CID 42964078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).