4-(4-chlorophenyl)-1-[(1,1-dimethylazetidin-1-ium-3-yl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylic acid

C19H24ClN2O3+ — CID 118694432

IUPAC4-(4-chlorophenyl)-1-[(1,1-dimethylazetidin-1-ium-3-yl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylic acid
SMILESCC1=C(C(=O)O)C(c2ccc(Cl)cc2)CC(=O)N1CC1C[N+](C)(C)C1
InChIInChI=1S/C19H23ClN2O3/c1-12-18(19(24)25)16(14-4-6-15(20)7-5-14)8-17(23)21(12)9-13-10-22(2,3)11-13/h4-7,13,16H,8-11H2,1-3H3/p+1
InChIKeyXQCORGQQZUTWIK-UHFFFAOYSA-O
MW363.87 g/mol
LogP2.72
Rot. Bonds4

About 4-(4-chlorophenyl)-1-[(1,1-dimethylazetidin-1-ium-3-yl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylic acid

4-(4-chlorophenyl)-1-[(1,1-dimethylazetidin-1-ium-3-yl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylic acid (PubChem CID 118694432) has the molecular formula C19H24ClN2O3+ and a molecular weight of 363.87 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-1-[(1,1-dimethylazetidin-1-ium-3-yl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylic acid.

Molecular Properties

Compound Name4-(4-chlorophenyl)-1-[(1,1-dimethylazetidin-1-ium-3-yl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylic acid
PubChem CID118694432
Molecular FormulaC19H24ClN2O3+
Molecular Weight363.87 g/mol
Exact Mass363.15
IUPAC Name4-(4-chlorophenyl)-1-[(1,1-dimethylazetidin-1-ium-3-yl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylic acid
SMILESCC1=C(C(=O)O)C(c2ccc(Cl)cc2)CC(=O)N1CC1C[N+](C)(C)C1
InChIInChI=1S/C19H23ClN2O3/c1-12-18(19(24)25)16(14-4-6-15(20)7-5-14)8-17(23)21(12)9-13-10-22(2,3)11-13/h4-7,13,16H,8-11H2,1-3H3/p+1
InChIKeyXQCORGQQZUTWIK-UHFFFAOYSA-O
XLogP2.72
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.87
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

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-chlorophenyl)-1-(cyclopropylmethyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 118694361
benzyl 4-(4-chlorophenyl)-6-methyl-1-[(1-methylazetidin-3-yl)methyl]-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 118694448
4-[[4-(4-chlorophenyl)-5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydropyridin-1-yl]methyl]benzoic acid
CID 42759741
methyl (4R)-4-(4-chlorophenyl)-6-methyl-2-oxo-1-[[(2S)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylate;methyl (4S)-4-(4-chlorophenyl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylate
CID 157119414
4-(6-chloro-3-pyridinyl)-6-methyl-2-oxo-1-(oxolan-2-ylmethyl)-3,4-dihydropyridine-5-carboxylic acid
CID 130321716
ethyl (4R)-4-(4-chlorophenyl)-6-methyl-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4-dihydropyridine-5-carboxylate
CID 7249189
propan-2-yl (4R)-1-[(4-bromophenyl)methyl]-4-(4-chlorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 93291403
ethyl (4S)-4-(4-chlorophenyl)-1-[2-(cyclopropylamino)-2-oxoethyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 7283283
ethyl 4-(4-chlorophenyl)-1-[2-(cyclopropylamino)-2-oxoethyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 4003631
phenacyl 4-(4-chlorophenyl)-1-(2-methoxyethyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 118694507
(2-methoxyphenyl)methyl 4-(4-chlorophenyl)-1-(1,3-dioxolan-2-ylmethyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 118694506

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-1-[(1,1-dimethylazetidin-1-ium-3-yl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylic acid?
The IUPAC name of 4-(4-chlorophenyl)-1-[(1,1-dimethylazetidin-1-ium-3-yl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylic acid (CID 118694432) is 4-(4-chlorophenyl)-1-[(1,1-dimethylazetidin-1-ium-3-yl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylic acid.
What is the SMILES notation for 4-(4-chlorophenyl)-1-[(1,1-dimethylazetidin-1-ium-3-yl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylic acid?
The canonical SMILES for 4-(4-chlorophenyl)-1-[(1,1-dimethylazetidin-1-ium-3-yl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylic acid is CC1=C(C(=O)O)C(c2ccc(Cl)cc2)CC(=O)N1CC1C[N+](C)(C)C1.
What is the InChIKey of 4-(4-chlorophenyl)-1-[(1,1-dimethylazetidin-1-ium-3-yl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylic acid?
The InChIKey is XQCORGQQZUTWIK-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H23ClN2O3/c1-12-18(19(24)25)16(14-4-6-15(20)7-5-14)8-17(23)21(12)9-13-10-22(2,3)11-13/h4-7,13,16H,8-11H2,1-3H3/p+1.
What are the key properties of 4-(4-chlorophenyl)-1-[(1,1-dimethylazetidin-1-ium-3-yl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylic acid?
4-(4-chlorophenyl)-1-[(1,1-dimethylazetidin-1-ium-3-yl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylic acid has a molecular weight of 363.87 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-1-[(1,1-dimethylazetidin-1-ium-3-yl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylic acid is sourced from PubChem (CID 118694432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).