benzyl 4-(4-chlorophenyl)-6-methyl-1-[(1-methylazetidin-3-yl)methyl]-2-oxo-3,4-dihydropyridine-5-carboxylate

C25H27ClN2O3 — CID 118694448

IUPACbenzyl 4-(4-chlorophenyl)-6-methyl-1-[(1-methylazetidin-3-yl)methyl]-2-oxo-3,4-dihydropyridine-5-carboxylate
SMILESCC1=C(C(=O)OCc2ccccc2)C(c2ccc(Cl)cc2)CC(=O)N1CC1CN(C)C1
InChIInChI=1S/C25H27ClN2O3/c1-17-24(25(30)31-16-18-6-4-3-5-7-18)22(20-8-10-21(26)11-9-20)12-23(29)28(17)15-19-13-27(2)14-19/h3-11,19,22H,12-16H2,1-2H3
InChIKeyHLJXNYPUPXWZTK-UHFFFAOYSA-N
MW438.96 g/mol
LogP4.23
Rot. Bonds6

About benzyl 4-(4-chlorophenyl)-6-methyl-1-[(1-methylazetidin-3-yl)methyl]-2-oxo-3,4-dihydropyridine-5-carboxylate

benzyl 4-(4-chlorophenyl)-6-methyl-1-[(1-methylazetidin-3-yl)methyl]-2-oxo-3,4-dihydropyridine-5-carboxylate (PubChem CID 118694448) has the molecular formula C25H27ClN2O3 and a molecular weight of 438.96 g/mol. Its IUPAC name is benzyl 4-(4-chlorophenyl)-6-methyl-1-[(1-methylazetidin-3-yl)methyl]-2-oxo-3,4-dihydropyridine-5-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(4-chlorophenyl)-6-methyl-1-[(1-methylazetidin-3-yl)methyl]-2-oxo-3,4-dihydropyridine-5-carboxylate
PubChem CID118694448
Molecular FormulaC25H27ClN2O3
Molecular Weight438.96 g/mol
Exact Mass438.17
IUPAC Namebenzyl 4-(4-chlorophenyl)-6-methyl-1-[(1-methylazetidin-3-yl)methyl]-2-oxo-3,4-dihydropyridine-5-carboxylate
SMILESCC1=C(C(=O)OCc2ccccc2)C(c2ccc(Cl)cc2)CC(=O)N1CC1CN(C)C1
InChIInChI=1S/C25H27ClN2O3/c1-17-24(25(30)31-16-18-6-4-3-5-7-18)22(20-8-10-21(26)11-9-20)12-23(29)28(17)15-19-13-27(2)14-19/h3-11,19,22H,12-16H2,1-2H3
InChIKeyHLJXNYPUPXWZTK-UHFFFAOYSA-N
XLogP4.23
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.96
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 4-(4-chlorophenyl)-1-(cyclopropylmethyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 118694361
benzyl 4-(4-chlorophenyl)-1-[(1,1-dimethylazetidin-1-ium-3-yl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate iodide
CID 130237926
benzyl 4-(4-fluorophenyl)-6-methyl-1-[(4-methylphenyl)methyl]-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42854562
(2-fluorophenyl)methyl 4-(4-chlorophenyl)-1-(2-methoxyethyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 118694465
(2-methoxyphenyl)methyl 4-(4-chlorophenyl)-1-(1,3-dioxolan-2-ylmethyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 118694506
phenacyl 4-(4-chlorophenyl)-1-(2-methoxyethyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 118694507
benzyl 1-[(2,3-difluorophenyl)methyl]-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate
CID 42854117
4-[[4-(4-chlorophenyl)-5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydropyridin-1-yl]methyl]benzoic acid
CID 42759741
(3-methylphenyl)methyl 4-(4-chlorophenyl)-1-(2-methoxyethyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate;(4-methylphenyl)methyl 4-(4-chlorophenyl)-1-(2-methoxyethyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate;(2,4,6-trimethylphenyl)methyl 4-(4-chlorophenyl)-1-(2-methoxyethyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 160728786
[4-(3-chloropropoxy)phenyl]methyl (4S)-4-(4-chlorophenyl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylate
CID 130237933
benzyl 4-(4-chlorophenyl)-1-(2-methoxyethyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate;benzyl 4-(4-chlorophenyl)-6-methyl-1-(2-methylprop-2-enyl)-2-oxo-3,4-dihydropyridine-5-carboxylate;benzyl 4-(4-chlorophenyl)-6-methyl-2-oxo-1-prop-2-enyl-3,4-dihydropyridine-5-carboxylate;benzyl 4-(4-chlorophenyl)-6-methyl-2-oxo-1-prop-2-ynyl-3,4-dihydropyridine-5-carboxylate
CID 158332255
4-(4-chlorophenyl)-1-[(1,1-dimethylazetidin-1-ium-3-yl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylic acid
CID 118694432

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(4-chlorophenyl)-6-methyl-1-[(1-methylazetidin-3-yl)methyl]-2-oxo-3,4-dihydropyridine-5-carboxylate?
The IUPAC name of benzyl 4-(4-chlorophenyl)-6-methyl-1-[(1-methylazetidin-3-yl)methyl]-2-oxo-3,4-dihydropyridine-5-carboxylate (CID 118694448) is benzyl 4-(4-chlorophenyl)-6-methyl-1-[(1-methylazetidin-3-yl)methyl]-2-oxo-3,4-dihydropyridine-5-carboxylate.
What is the SMILES notation for benzyl 4-(4-chlorophenyl)-6-methyl-1-[(1-methylazetidin-3-yl)methyl]-2-oxo-3,4-dihydropyridine-5-carboxylate?
The canonical SMILES for benzyl 4-(4-chlorophenyl)-6-methyl-1-[(1-methylazetidin-3-yl)methyl]-2-oxo-3,4-dihydropyridine-5-carboxylate is CC1=C(C(=O)OCc2ccccc2)C(c2ccc(Cl)cc2)CC(=O)N1CC1CN(C)C1.
What is the InChIKey of benzyl 4-(4-chlorophenyl)-6-methyl-1-[(1-methylazetidin-3-yl)methyl]-2-oxo-3,4-dihydropyridine-5-carboxylate?
The InChIKey is HLJXNYPUPXWZTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN2O3/c1-17-24(25(30)31-16-18-6-4-3-5-7-18)22(20-8-10-21(26)11-9-20)12-23(29)28(17)15-19-13-27(2)14-19/h3-11,19,22H,12-16H2,1-2H3.
What are the key properties of benzyl 4-(4-chlorophenyl)-6-methyl-1-[(1-methylazetidin-3-yl)methyl]-2-oxo-3,4-dihydropyridine-5-carboxylate?
benzyl 4-(4-chlorophenyl)-6-methyl-1-[(1-methylazetidin-3-yl)methyl]-2-oxo-3,4-dihydropyridine-5-carboxylate has a molecular weight of 438.96 g/mol, XLogP of 4.23, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(4-chlorophenyl)-6-methyl-1-[(1-methylazetidin-3-yl)methyl]-2-oxo-3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 118694448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).