dimethyl 2,6-dimethyl-4-(4-methylphenyl)-1-(3-phenylpropyl)-4H-pyridine-3,5-dicarboxylate

C27H31NO4 — CID 14721225

IUPACdimethyl 2,6-dimethyl-4-(4-methylphenyl)-1-(3-phenylpropyl)-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)N(CCCc2ccccc2)C(C)=C(C(=O)OC)C1c1ccc(C)cc1
InChIInChI=1S/C27H31NO4/c1-18-13-15-22(16-14-18)25-23(26(29)31-4)19(2)28(20(3)24(25)27(30)32-5)17-9-12-21-10-7-6-8-11-21/h6-8,10-11,13-16,25H,9,12,17H2,1-5H3
InChIKeyLQDBKHHKNKHCHI-UHFFFAOYSA-N
MW433.55 g/mol
LogP4.92
Rot. Bonds7

About dimethyl 2,6-dimethyl-4-(4-methylphenyl)-1-(3-phenylpropyl)-4H-pyridine-3,5-dicarboxylate

dimethyl 2,6-dimethyl-4-(4-methylphenyl)-1-(3-phenylpropyl)-4H-pyridine-3,5-dicarboxylate (PubChem CID 14721225) has the molecular formula C27H31NO4 and a molecular weight of 433.55 g/mol. Its IUPAC name is dimethyl 2,6-dimethyl-4-(4-methylphenyl)-1-(3-phenylpropyl)-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2,6-dimethyl-4-(4-methylphenyl)-1-(3-phenylpropyl)-4H-pyridine-3,5-dicarboxylate
PubChem CID14721225
Molecular FormulaC27H31NO4
Molecular Weight433.55 g/mol
Exact Mass433.23
IUPAC Namedimethyl 2,6-dimethyl-4-(4-methylphenyl)-1-(3-phenylpropyl)-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)N(CCCc2ccccc2)C(C)=C(C(=O)OC)C1c1ccc(C)cc1
InChIInChI=1S/C27H31NO4/c1-18-13-15-22(16-14-18)25-23(26(29)31-4)19(2)28(20(3)24(25)27(30)32-5)17-9-12-21-10-7-6-8-11-21/h6-8,10-11,13-16,25H,9,12,17H2,1-5H3
InChIKeyLQDBKHHKNKHCHI-UHFFFAOYSA-N
XLogP4.92
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3,4-dimethoxyphenyl)-2,6-dimethyl-1-(3-phenylpropyl)-4H-pyridine-3,5-dicarboxylic acid
CID 19096180
2,6-dimethyl-4-(4-nitrophenyl)-1-(3-phenylpropyl)-4H-pyridine-3,5-dicarboxylic acid
CID 70384390
3-O-methyl 5-O-[3-[4-(2-methylpropyl)piperazin-1-yl]propyl] 4-(3,4-dimethoxyphenyl)-2,6-dimethyl-1-(3-phenylpropyl)-4H-pyridine-3,5-dicarboxylate
CID 10416784
dimethyl 4-(4-chlorophenyl)-1-(2-hydroxyethyl)-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate
CID 102146845
dimethyl 4-(3,4-dimethoxyphenyl)-2,6-dimethyl-1-[3-(pyridin-3-ylmethoxy)propyl]-4H-pyridine-3,5-dicarboxylate
CID 10481441
3-O-methyl 5-O-propan-2-yl 1-hydroxy-2,6-dimethyl-4-phenyl-4H-pyridine-3,5-dicarboxylate
CID 71606466
N-[(4-methylphenyl)methyl]-2-phenylethanamine;oxalic acid
CID 17053119
methyl 6-benzyl-2-methyl-5-(4-methylbenzoyl)-4-phenyl-4H-pyran-3-carboxylate
CID 53381696
dimethyl 1-(2-phenylethyl)-4-(4-propan-2-yloxyphenyl)-4H-pyridine-3,5-dicarboxylate
CID 1262591
(4-methoxyphenyl)methyl 4-methyl-2-oxo-6-phenyl-3-(4-phenylbutyl)-1,6-dihydropyrimidine-5-carboxylate
CID 71552797
4-(3,4-dimethoxyphenyl)-5-(hydroxymethyl)-2,6-dimethyl-1-(3-phenylpropyl)-4H-pyridine-3-carbonitrile
CID 19760396
methyl 3-(3-ethoxypropyl)-4-methyl-6-(4-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 43033604

Frequently Asked Questions

What is the IUPAC name of dimethyl 2,6-dimethyl-4-(4-methylphenyl)-1-(3-phenylpropyl)-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 2,6-dimethyl-4-(4-methylphenyl)-1-(3-phenylpropyl)-4H-pyridine-3,5-dicarboxylate (CID 14721225) is dimethyl 2,6-dimethyl-4-(4-methylphenyl)-1-(3-phenylpropyl)-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 2,6-dimethyl-4-(4-methylphenyl)-1-(3-phenylpropyl)-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 2,6-dimethyl-4-(4-methylphenyl)-1-(3-phenylpropyl)-4H-pyridine-3,5-dicarboxylate is COC(=O)C1=C(C)N(CCCc2ccccc2)C(C)=C(C(=O)OC)C1c1ccc(C)cc1.
What is the InChIKey of dimethyl 2,6-dimethyl-4-(4-methylphenyl)-1-(3-phenylpropyl)-4H-pyridine-3,5-dicarboxylate?
The InChIKey is LQDBKHHKNKHCHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO4/c1-18-13-15-22(16-14-18)25-23(26(29)31-4)19(2)28(20(3)24(25)27(30)32-5)17-9-12-21-10-7-6-8-11-21/h6-8,10-11,13-16,25H,9,12,17H2,1-5H3.
What are the key properties of dimethyl 2,6-dimethyl-4-(4-methylphenyl)-1-(3-phenylpropyl)-4H-pyridine-3,5-dicarboxylate?
dimethyl 2,6-dimethyl-4-(4-methylphenyl)-1-(3-phenylpropyl)-4H-pyridine-3,5-dicarboxylate has a molecular weight of 433.55 g/mol, XLogP of 4.92, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,6-dimethyl-4-(4-methylphenyl)-1-(3-phenylpropyl)-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 14721225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).