1-[2-(azepan-1-yl)-2-(4-chlorophenyl)ethyl]-6-oxopyridine-3-carboxylic acid

C20H23ClN2O3 — CID 110146031

IUPAC1-[2-(azepan-1-yl)-2-(4-chlorophenyl)ethyl]-6-oxopyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(=O)n(CC(c2ccc(Cl)cc2)N2CCCCCC2)c1
InChIInChI=1S/C20H23ClN2O3/c21-17-8-5-15(6-9-17)18(22-11-3-1-2-4-12-22)14-23-13-16(20(25)26)7-10-19(23)24/h5-10,13,18H,1-4,11-12,14H2,(H,25,26)
InChIKeySQVPAQICHPAASG-UHFFFAOYSA-N
MW374.87 g/mol
LogP3.82
Rot. Bonds5

About 1-[2-(azepan-1-yl)-2-(4-chlorophenyl)ethyl]-6-oxopyridine-3-carboxylic acid

1-[2-(azepan-1-yl)-2-(4-chlorophenyl)ethyl]-6-oxopyridine-3-carboxylic acid (PubChem CID 110146031) has the molecular formula C20H23ClN2O3 and a molecular weight of 374.87 g/mol. Its IUPAC name is 1-[2-(azepan-1-yl)-2-(4-chlorophenyl)ethyl]-6-oxopyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(azepan-1-yl)-2-(4-chlorophenyl)ethyl]-6-oxopyridine-3-carboxylic acid
PubChem CID110146031
Molecular FormulaC20H23ClN2O3
Molecular Weight374.87 g/mol
Exact Mass374.14
IUPAC Name1-[2-(azepan-1-yl)-2-(4-chlorophenyl)ethyl]-6-oxopyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(=O)n(CC(c2ccc(Cl)cc2)N2CCCCCC2)c1
InChIInChI=1S/C20H23ClN2O3/c21-17-8-5-15(6-9-17)18(22-11-3-1-2-4-12-22)14-23-13-16(20(25)26)7-10-19(23)24/h5-10,13,18H,1-4,11-12,14H2,(H,25,26)
InChIKeySQVPAQICHPAASG-UHFFFAOYSA-N
XLogP3.82
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.87
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2-Chlorophenyl)methyl]-6-oxo-1,6-dihydropyridine-3-carboxylic acid
CID 2764223
5-Chloro-1-(2,4-dichlorobenzyl)-6-oxo-1,6-dihydro-3-pyridinecarboxylic acid
CID 2764875
N-[(4-chlorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-1-methyl-2-oxopyridine-4-carboxamide
CID 53555467
1-[2-(Azepan-1-yl)-2-(4-fluorophenyl)ethyl]-6-oxopyridine-3-carboxylic acid
CID 110129644
1-[2-(4-Chlorophenyl)-2-morpholin-4-ylethyl]-6-oxopyridine-3-carboxylic acid
CID 110129655
1-((3,4-Dichlorophenyl)methyl)-1,6-dihydro-6-oxo-3-pyridinecarboxylic acid
CID 2764022
1-(2,6-Dichlorobenzyl)-6-Oxo-1,6-Dihydro-3-Pyridinecarboxylic Acid
CID 2764117
1-[(2-Chloro-4-fluorophenyl)methyl]-6-oxopyridine-3-carboxylic acid
CID 29549985
1-[(2-Chloro-6-fluorophenyl)methyl]-6-oxopyridine-3-carboxylic acid
CID 61496087
1-[(3-Chloro-4-fluorophenyl)methyl]-6-oxopyridine-3-carboxylic acid
CID 62532276
1-[(3-Chloro-2-fluorophenyl)methyl]-6-oxopyridine-3-carboxylic acid
CID 102856335
1-[(4-Chloro-3-fluorophenyl)methyl]-2-oxopyridine-4-carboxylic acid
CID 107882544

Frequently Asked Questions

What is the IUPAC name of 1-[2-(azepan-1-yl)-2-(4-chlorophenyl)ethyl]-6-oxopyridine-3-carboxylic acid?
The IUPAC name of 1-[2-(azepan-1-yl)-2-(4-chlorophenyl)ethyl]-6-oxopyridine-3-carboxylic acid (CID 110146031) is 1-[2-(azepan-1-yl)-2-(4-chlorophenyl)ethyl]-6-oxopyridine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(azepan-1-yl)-2-(4-chlorophenyl)ethyl]-6-oxopyridine-3-carboxylic acid?
The canonical SMILES for 1-[2-(azepan-1-yl)-2-(4-chlorophenyl)ethyl]-6-oxopyridine-3-carboxylic acid is O=C(O)c1ccc(=O)n(CC(c2ccc(Cl)cc2)N2CCCCCC2)c1.
What is the InChIKey of 1-[2-(azepan-1-yl)-2-(4-chlorophenyl)ethyl]-6-oxopyridine-3-carboxylic acid?
The InChIKey is SQVPAQICHPAASG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O3/c21-17-8-5-15(6-9-17)18(22-11-3-1-2-4-12-22)14-23-13-16(20(25)26)7-10-19(23)24/h5-10,13,18H,1-4,11-12,14H2,(H,25,26).
What are the key properties of 1-[2-(azepan-1-yl)-2-(4-chlorophenyl)ethyl]-6-oxopyridine-3-carboxylic acid?
1-[2-(azepan-1-yl)-2-(4-chlorophenyl)ethyl]-6-oxopyridine-3-carboxylic acid has a molecular weight of 374.87 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(azepan-1-yl)-2-(4-chlorophenyl)ethyl]-6-oxopyridine-3-carboxylic acid is sourced from PubChem (CID 110146031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).