3-O,5-O-ditert-butyl 4-O-methyl 2,6-dimethyl-1-(4-methylphenyl)-4H-pyridine-3,4,5-tricarboxylate

C26H35NO6 — CID 134843911

IUPAC3-O,5-O-ditert-butyl 4-O-methyl 2,6-dimethyl-1-(4-methylphenyl)-4H-pyridine-3,4,5-tricarboxylate
SMILESCOC(=O)C1C(C(=O)OC(C)(C)C)=C(C)N(c2ccc(C)cc2)C(C)=C1C(=O)OC(C)(C)C
InChIInChI=1S/C26H35NO6/c1-15-11-13-18(14-12-15)27-16(2)19(23(29)32-25(4,5)6)21(22(28)31-10)20(17(27)3)24(30)33-26(7,8)9/h11-14,21H,1-10H3
InChIKeyVMJKGCAZBDSESY-UHFFFAOYSA-N
MW457.57 g/mol
LogP4.84
Rot. Bonds4

About 3-O,5-O-ditert-butyl 4-O-methyl 2,6-dimethyl-1-(4-methylphenyl)-4H-pyridine-3,4,5-tricarboxylate

3-O,5-O-ditert-butyl 4-O-methyl 2,6-dimethyl-1-(4-methylphenyl)-4H-pyridine-3,4,5-tricarboxylate (PubChem CID 134843911) has the molecular formula C26H35NO6 and a molecular weight of 457.57 g/mol. Its IUPAC name is 3-O,5-O-ditert-butyl 4-O-methyl 2,6-dimethyl-1-(4-methylphenyl)-4H-pyridine-3,4,5-tricarboxylate.

Molecular Properties

Compound Name3-O,5-O-ditert-butyl 4-O-methyl 2,6-dimethyl-1-(4-methylphenyl)-4H-pyridine-3,4,5-tricarboxylate
PubChem CID134843911
Molecular FormulaC26H35NO6
Molecular Weight457.57 g/mol
Exact Mass457.25
IUPAC Name3-O,5-O-ditert-butyl 4-O-methyl 2,6-dimethyl-1-(4-methylphenyl)-4H-pyridine-3,4,5-tricarboxylate
SMILESCOC(=O)C1C(C(=O)OC(C)(C)C)=C(C)N(c2ccc(C)cc2)C(C)=C1C(=O)OC(C)(C)C
InChIInChI=1S/C26H35NO6/c1-15-11-13-18(14-12-15)27-16(2)19(23(29)32-25(4,5)6)21(22(28)31-10)20(17(27)3)24(30)33-26(7,8)9/h11-14,21H,1-10H3
InChIKeyVMJKGCAZBDSESY-UHFFFAOYSA-N
XLogP4.84
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[1-(4-methylanilino)-1-oxopropan-2-yl] 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate
CID 3991320
dimethyl (2E)-2-[[4-(dimethylamino)phenyl]methylidene]butanedioate
CID 11482801
triethyl 1-(4-bromophenyl)-2,6-dimethyl-4H-pyridine-3,4,5-tricarboxylate
CID 134843909
methyl 3,5-diacetyl-2,6-dimethyl-1-(4-methylphenyl)-4H-pyridine-4-carboxylate
CID 134843912
diethyl 4-dimethoxyphosphoryl-2,6-dimethyl-1-(4-methylphenyl)-4H-pyridine-3,5-dicarboxylate
CID 134843988
diethyl 4-diethoxyphosphoryl-2,6-dimethyl-1-(4-methylphenyl)-4H-pyridine-3,5-dicarboxylate
CID 134843989
Diethyl 4-[4-(dimethylamino)phenyl]-2,6-dimethyl-1-phenyl-1,4-dihydro-3,5-pyridinedicarboxylate
CID 1726095
3-O,5-O-diethyl 4-O-[2-(4-methylanilino)-2-oxoethyl] 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate
CID 5209904
Ethyl 1-(4-ethylphenyl)-2,4-dimethyl-6-oxopyridine-3-carboxylate
CID 11702145
4-O-benzyl 3-O,5-O-diethyl 2,6-dimethyl-1-(4-methylphenyl)-4H-pyridine-3,4,5-tricarboxylate
CID 132581570
diethyl 2,6-dimethyl-1-phenyl-4H-pyridine-3,5-dicarboxylate
CID 13586540
dimethyl 2,6-dimethyl-1-phenyl-4H-pyridine-3,5-dicarboxylate
CID 19589496

Frequently Asked Questions

What is the IUPAC name of 3-O,5-O-ditert-butyl 4-O-methyl 2,6-dimethyl-1-(4-methylphenyl)-4H-pyridine-3,4,5-tricarboxylate?
The IUPAC name of 3-O,5-O-ditert-butyl 4-O-methyl 2,6-dimethyl-1-(4-methylphenyl)-4H-pyridine-3,4,5-tricarboxylate (CID 134843911) is 3-O,5-O-ditert-butyl 4-O-methyl 2,6-dimethyl-1-(4-methylphenyl)-4H-pyridine-3,4,5-tricarboxylate.
What is the SMILES notation for 3-O,5-O-ditert-butyl 4-O-methyl 2,6-dimethyl-1-(4-methylphenyl)-4H-pyridine-3,4,5-tricarboxylate?
The canonical SMILES for 3-O,5-O-ditert-butyl 4-O-methyl 2,6-dimethyl-1-(4-methylphenyl)-4H-pyridine-3,4,5-tricarboxylate is COC(=O)C1C(C(=O)OC(C)(C)C)=C(C)N(c2ccc(C)cc2)C(C)=C1C(=O)OC(C)(C)C.
What is the InChIKey of 3-O,5-O-ditert-butyl 4-O-methyl 2,6-dimethyl-1-(4-methylphenyl)-4H-pyridine-3,4,5-tricarboxylate?
The InChIKey is VMJKGCAZBDSESY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35NO6/c1-15-11-13-18(14-12-15)27-16(2)19(23(29)32-25(4,5)6)21(22(28)31-10)20(17(27)3)24(30)33-26(7,8)9/h11-14,21H,1-10H3.
What are the key properties of 3-O,5-O-ditert-butyl 4-O-methyl 2,6-dimethyl-1-(4-methylphenyl)-4H-pyridine-3,4,5-tricarboxylate?
3-O,5-O-ditert-butyl 4-O-methyl 2,6-dimethyl-1-(4-methylphenyl)-4H-pyridine-3,4,5-tricarboxylate has a molecular weight of 457.57 g/mol, XLogP of 4.84, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O,5-O-ditert-butyl 4-O-methyl 2,6-dimethyl-1-(4-methylphenyl)-4H-pyridine-3,4,5-tricarboxylate is sourced from PubChem (CID 134843911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).