[2-(2,6-dimethylanilino)-2-oxoethyl] isoquinoline-1-carboxylate

C20H18N2O3 — CID 71823430

IUPAC[2-(2,6-dimethylanilino)-2-oxoethyl] isoquinoline-1-carboxylate
SMILESCc1cccc(C)c1NC(=O)COC(=O)c1nccc2ccccc12
InChIInChI=1S/C20H18N2O3/c1-13-6-5-7-14(2)18(13)22-17(23)12-25-20(24)19-16-9-4-3-8-15(16)10-11-21-19/h3-11H,12H2,1-2H3,(H,22,23)
InChIKeyLDZWIDBVAVMUMJ-UHFFFAOYSA-N
MW334.38 g/mol
LogP3.65
Rot. Bonds4

About [2-(2,6-dimethylanilino)-2-oxoethyl] isoquinoline-1-carboxylate

[2-(2,6-dimethylanilino)-2-oxoethyl] isoquinoline-1-carboxylate (PubChem CID 71823430) has the molecular formula C20H18N2O3 and a molecular weight of 334.38 g/mol. Its IUPAC name is [2-(2,6-dimethylanilino)-2-oxoethyl] isoquinoline-1-carboxylate.

Molecular Properties

Compound Name[2-(2,6-dimethylanilino)-2-oxoethyl] isoquinoline-1-carboxylate
PubChem CID71823430
Molecular FormulaC20H18N2O3
Molecular Weight334.38 g/mol
Exact Mass334.13
IUPAC Name[2-(2,6-dimethylanilino)-2-oxoethyl] isoquinoline-1-carboxylate
SMILESCc1cccc(C)c1NC(=O)COC(=O)c1nccc2ccccc12
InChIInChI=1S/C20H18N2O3/c1-13-6-5-7-14(2)18(13)22-17(23)12-25-20(24)19-16-9-4-3-8-15(16)10-11-21-19/h3-11H,12H2,1-2H3,(H,22,23)
InChIKeyLDZWIDBVAVMUMJ-UHFFFAOYSA-N
XLogP3.65
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2-chloro-6-methylanilino)-2-oxoethyl] isoquinoline-1-carboxylate
CID 71823393
[2-(4-fluoroanilino)-2-oxoethyl] isoquinoline-1-carboxylate
CID 71823440
[2-(2-chloro-4-methylanilino)-2-oxoethyl] isoquinoline-1-carboxylate
CID 71823431
[2-(3,5-dichloroanilino)-2-oxoethyl] isoquinoline-1-carboxylate
CID 71823384
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-naphthalen-1-ylacetate
CID 2625274
[2-(2,6-dimethylanilino)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate
CID 16532315
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-pyridin-4-ylquinoline-4-carboxylate
CID 2463363
[2-(2,6-dimethylanilino)-2-oxoethyl] acetate
CID 716418
[2-(2,6-dimethylanilino)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7553298
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-iodobenzoate
CID 2509700
[2-(2-methylanilino)-2-oxoethyl] 3-aminopyrazine-2-carboxylate
CID 2624946
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 1H-indazole-3-carboxylate
CID 2379218

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dimethylanilino)-2-oxoethyl] isoquinoline-1-carboxylate?
The IUPAC name of [2-(2,6-dimethylanilino)-2-oxoethyl] isoquinoline-1-carboxylate (CID 71823430) is [2-(2,6-dimethylanilino)-2-oxoethyl] isoquinoline-1-carboxylate.
What is the SMILES notation for [2-(2,6-dimethylanilino)-2-oxoethyl] isoquinoline-1-carboxylate?
The canonical SMILES for [2-(2,6-dimethylanilino)-2-oxoethyl] isoquinoline-1-carboxylate is Cc1cccc(C)c1NC(=O)COC(=O)c1nccc2ccccc12.
What is the InChIKey of [2-(2,6-dimethylanilino)-2-oxoethyl] isoquinoline-1-carboxylate?
The InChIKey is LDZWIDBVAVMUMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3/c1-13-6-5-7-14(2)18(13)22-17(23)12-25-20(24)19-16-9-4-3-8-15(16)10-11-21-19/h3-11H,12H2,1-2H3,(H,22,23).
What are the key properties of [2-(2,6-dimethylanilino)-2-oxoethyl] isoquinoline-1-carboxylate?
[2-(2,6-dimethylanilino)-2-oxoethyl] isoquinoline-1-carboxylate has a molecular weight of 334.38 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dimethylanilino)-2-oxoethyl] isoquinoline-1-carboxylate is sourced from PubChem (CID 71823430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).