tert-butyl 1-benzyl-2,5-dimethyl-4-phenyl-4H-pyridine-3-carboxylate

C25H29NO2 — CID 134940366

IUPACtert-butyl 1-benzyl-2,5-dimethyl-4-phenyl-4H-pyridine-3-carboxylate
SMILESCC1=CN(Cc2ccccc2)C(C)=C(C(=O)OC(C)(C)C)C1c1ccccc1
InChIInChI=1S/C25H29NO2/c1-18-16-26(17-20-12-8-6-9-13-20)19(2)23(24(27)28-25(3,4)5)22(18)21-14-10-7-11-15-21/h6-16,22H,17H2,1-5H3
InChIKeyAWFORUCHRJNNTO-UHFFFAOYSA-N
MW375.51 g/mol
LogP5.81
Rot. Bonds4

About tert-butyl 1-benzyl-2,5-dimethyl-4-phenyl-4H-pyridine-3-carboxylate

tert-butyl 1-benzyl-2,5-dimethyl-4-phenyl-4H-pyridine-3-carboxylate (PubChem CID 134940366) has the molecular formula C25H29NO2 and a molecular weight of 375.51 g/mol. Its IUPAC name is tert-butyl 1-benzyl-2,5-dimethyl-4-phenyl-4H-pyridine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-benzyl-2,5-dimethyl-4-phenyl-4H-pyridine-3-carboxylate
PubChem CID134940366
Molecular FormulaC25H29NO2
Molecular Weight375.51 g/mol
Exact Mass375.22
IUPAC Nametert-butyl 1-benzyl-2,5-dimethyl-4-phenyl-4H-pyridine-3-carboxylate
SMILESCC1=CN(Cc2ccccc2)C(C)=C(C(=O)OC(C)(C)C)C1c1ccccc1
InChIInChI=1S/C25H29NO2/c1-18-16-26(17-20-12-8-6-9-13-20)19(2)23(24(27)28-25(3,4)5)22(18)21-14-10-7-11-15-21/h6-16,22H,17H2,1-5H3
InChIKeyAWFORUCHRJNNTO-UHFFFAOYSA-N
XLogP5.81
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.51
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Diethyl 1-benzyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 10620479
Diethyl 2-methyl-4,6-diphenyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 10810475
(6aR)-2-benzyl-3,6a-dimethyl-9-[(2S)-2-methyldodecanoyl]furo[2,3-h]isoquinoline-6,8-dione
CID 49864189
methyl 1-[(4-methylphenyl)methyl]-4-phenyl-4H-pyridine-3-carboxylate
CID 71508561
ethyl 1-[(4-methylphenyl)methyl]-4-phenyl-4H-pyridine-3-carboxylate
CID 71508596
Ethyl 4,6-diphenyl-2-propyl-1,4-dihydropyridine-3-carboxylate
CID 90656509
diethyl 1-benzyl-2,6-dimethyl-4-phenyl-4H-pyridine-3,5-dicarboxylate
CID 1015745
ethyl 1-(4-fluorophenyl)-2-methyl-4-phenyl-4H-pyridine-3-carboxylate
CID 11439125
ethyl 2-methyl-1-(4-methylphenyl)-4-phenyl-4H-pyridine-3-carboxylate
CID 45483899
1-benzyl-2,6-dimethyl-4-phenyl-4H-pyridine-3,5-dicarboxylic acid
CID 21411673
methyl 2-methyl-1,4-diphenyl-4H-pyridine-3-carboxylate
CID 45483871
methyl 2,5-dimethyl-1,4-diphenyl-4H-pyridine-3-carboxylate
CID 45483875

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-benzyl-2,5-dimethyl-4-phenyl-4H-pyridine-3-carboxylate?
The IUPAC name of tert-butyl 1-benzyl-2,5-dimethyl-4-phenyl-4H-pyridine-3-carboxylate (CID 134940366) is tert-butyl 1-benzyl-2,5-dimethyl-4-phenyl-4H-pyridine-3-carboxylate.
What is the SMILES notation for tert-butyl 1-benzyl-2,5-dimethyl-4-phenyl-4H-pyridine-3-carboxylate?
The canonical SMILES for tert-butyl 1-benzyl-2,5-dimethyl-4-phenyl-4H-pyridine-3-carboxylate is CC1=CN(Cc2ccccc2)C(C)=C(C(=O)OC(C)(C)C)C1c1ccccc1.
What is the InChIKey of tert-butyl 1-benzyl-2,5-dimethyl-4-phenyl-4H-pyridine-3-carboxylate?
The InChIKey is AWFORUCHRJNNTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO2/c1-18-16-26(17-20-12-8-6-9-13-20)19(2)23(24(27)28-25(3,4)5)22(18)21-14-10-7-11-15-21/h6-16,22H,17H2,1-5H3.
What are the key properties of tert-butyl 1-benzyl-2,5-dimethyl-4-phenyl-4H-pyridine-3-carboxylate?
tert-butyl 1-benzyl-2,5-dimethyl-4-phenyl-4H-pyridine-3-carboxylate has a molecular weight of 375.51 g/mol, XLogP of 5.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-benzyl-2,5-dimethyl-4-phenyl-4H-pyridine-3-carboxylate is sourced from PubChem (CID 134940366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).