[2-(2,6-dimethylanilino)-2-oxoethyl] 2-pyridin-4-ylquinoline-4-carboxylate

C25H21N3O3 — CID 2463363

IUPAC[2-(2,6-dimethylanilino)-2-oxoethyl] 2-pyridin-4-ylquinoline-4-carboxylate
SMILESCc1cccc(C)c1NC(=O)COC(=O)c1cc(-c2ccncc2)nc2ccccc12
InChIInChI=1S/C25H21N3O3/c1-16-6-5-7-17(2)24(16)28-23(29)15-31-25(30)20-14-22(18-10-12-26-13-11-18)27-21-9-4-3-8-19(20)21/h3-14H,15H2,1-2H3,(H,28,29)
InChIKeyNIJKQRZIJCWXRJ-UHFFFAOYSA-N
MW411.46 g/mol
LogP4.71
Rot. Bonds5

About [2-(2,6-dimethylanilino)-2-oxoethyl] 2-pyridin-4-ylquinoline-4-carboxylate

[2-(2,6-dimethylanilino)-2-oxoethyl] 2-pyridin-4-ylquinoline-4-carboxylate (PubChem CID 2463363) has the molecular formula C25H21N3O3 and a molecular weight of 411.46 g/mol. Its IUPAC name is [2-(2,6-dimethylanilino)-2-oxoethyl] 2-pyridin-4-ylquinoline-4-carboxylate.

Molecular Properties

Compound Name[2-(2,6-dimethylanilino)-2-oxoethyl] 2-pyridin-4-ylquinoline-4-carboxylate
PubChem CID2463363
Molecular FormulaC25H21N3O3
Molecular Weight411.46 g/mol
Exact Mass411.16
IUPAC Name[2-(2,6-dimethylanilino)-2-oxoethyl] 2-pyridin-4-ylquinoline-4-carboxylate
SMILESCc1cccc(C)c1NC(=O)COC(=O)c1cc(-c2ccncc2)nc2ccccc12
InChIInChI=1S/C25H21N3O3/c1-16-6-5-7-17(2)24(16)28-23(29)15-31-25(30)20-14-22(18-10-12-26-13-11-18)27-21-9-4-3-8-19(20)21/h3-14H,15H2,1-2H3,(H,28,29)
InChIKeyNIJKQRZIJCWXRJ-UHFFFAOYSA-N
XLogP4.71
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 7648710
1-(2,6-dimethylphenyl)-3-[(2-pyridin-4-ylquinoline-4-carbonyl)amino]thiourea
CID 24651612
[2-(cyclopropylamino)-2-oxoethyl] 2-pyridin-4-ylquinoline-4-carboxylate
CID 23990884
[2-(3-fluoroanilino)-2-oxoethyl] 2-(4-methylphenyl)quinoline-4-carboxylate
CID 7825012
[2-(3-methylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 17261984
[2-(2,6-dichloroanilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate
CID 2354817
[2-(3-methylanilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate
CID 35573461
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-pyridin-4-ylquinoline-4-carboxylate
CID 23856693
[2-(2,6-dimethylanilino)-2-oxoethyl] 1-benzyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 46696785
[2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-pyridin-4-ylquinoline-4-carboxylate
CID 23734279
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-iodobenzoate
CID 2509700
[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-phenylquinoline-4-carboxylate
CID 16539935

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dimethylanilino)-2-oxoethyl] 2-pyridin-4-ylquinoline-4-carboxylate?
The IUPAC name of [2-(2,6-dimethylanilino)-2-oxoethyl] 2-pyridin-4-ylquinoline-4-carboxylate (CID 2463363) is [2-(2,6-dimethylanilino)-2-oxoethyl] 2-pyridin-4-ylquinoline-4-carboxylate.
What is the SMILES notation for [2-(2,6-dimethylanilino)-2-oxoethyl] 2-pyridin-4-ylquinoline-4-carboxylate?
The canonical SMILES for [2-(2,6-dimethylanilino)-2-oxoethyl] 2-pyridin-4-ylquinoline-4-carboxylate is Cc1cccc(C)c1NC(=O)COC(=O)c1cc(-c2ccncc2)nc2ccccc12.
What is the InChIKey of [2-(2,6-dimethylanilino)-2-oxoethyl] 2-pyridin-4-ylquinoline-4-carboxylate?
The InChIKey is NIJKQRZIJCWXRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O3/c1-16-6-5-7-17(2)24(16)28-23(29)15-31-25(30)20-14-22(18-10-12-26-13-11-18)27-21-9-4-3-8-19(20)21/h3-14H,15H2,1-2H3,(H,28,29).
What are the key properties of [2-(2,6-dimethylanilino)-2-oxoethyl] 2-pyridin-4-ylquinoline-4-carboxylate?
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-pyridin-4-ylquinoline-4-carboxylate has a molecular weight of 411.46 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dimethylanilino)-2-oxoethyl] 2-pyridin-4-ylquinoline-4-carboxylate is sourced from PubChem (CID 2463363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).