5-O-benzyl 3-O-methyl 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate

C18H21NO4 — CID 10519405

IUPAC5-O-benzyl 3-O-methyl 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OCc2ccccc2)C1C
InChIInChI=1S/C18H21NO4/c1-11-15(17(20)22-4)12(2)19-13(3)16(11)18(21)23-10-14-8-6-5-7-9-14/h5-9,11,19H,10H2,1-4H3
InChIKeyYRIUKIREBCKASR-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.69
Rot. Bonds4

About 5-O-benzyl 3-O-methyl 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate

5-O-benzyl 3-O-methyl 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 10519405) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is 5-O-benzyl 3-O-methyl 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-benzyl 3-O-methyl 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID10519405
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Name5-O-benzyl 3-O-methyl 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OCc2ccccc2)C1C
InChIInChI=1S/C18H21NO4/c1-11-15(17(20)22-4)12(2)19-13(3)16(11)18(21)23-10-14-8-6-5-7-9-14/h5-9,11,19H,10H2,1-4H3
InChIKeyYRIUKIREBCKASR-UHFFFAOYSA-N
XLogP2.69
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Lacidipine
CID 5311217
Diethyl 2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 14420
1,4-Dihydro-2,6-dimethyl-4-phenyl-3,5-pyridinecarboxylic acid dimethyl ester
CID 129839
Mrs1191
CID 393594
Diisopropyl 2,6-dimethyl-4-(4-methyl-PH)-1,4-dihydro-3,5-pyridinedicarboxylate
CID 1523963
3,5-Dimethyl 2,6-dimethyl-4-[4-(propan-2-yl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 717286
3,5-Dimethyl 1,4-dihydro-2,6-dimethyl-4-(4-methylphenyl)-3,5-pyridinedicarboxylate
CID 726130
Dimethyl 4-(4-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 726136
2,6-Dimethyl-4-P-tolyl-1,4-dihydro-pyridine-3,5-dicarboxylic acid diethyl ester
CID 376363
Diallyl 4-(4-tert-butylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 4186881
3,5-Pyridinedicarboxylic acid, 1,4-dihydro-1,2,6-trimethyl-4-phenyl-, diethyl ester
CID 623049
Dimethyl 4-(3-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 702088

Frequently Asked Questions

What is the IUPAC name of 5-O-benzyl 3-O-methyl 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-benzyl 3-O-methyl 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 10519405) is 5-O-benzyl 3-O-methyl 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-benzyl 3-O-methyl 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-benzyl 3-O-methyl 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)NC(C)=C(C(=O)OCc2ccccc2)C1C.
What is the InChIKey of 5-O-benzyl 3-O-methyl 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is YRIUKIREBCKASR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4/c1-11-15(17(20)22-4)12(2)19-13(3)16(11)18(21)23-10-14-8-6-5-7-9-14/h5-9,11,19H,10H2,1-4H3.
What are the key properties of 5-O-benzyl 3-O-methyl 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
5-O-benzyl 3-O-methyl 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 315.37 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-benzyl 3-O-methyl 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 10519405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).