[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-(1,3-dioxo-4H-isoquinolin-2-yl)propanoate

C22H22N2O6 — CID 9308337

IUPAC[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-(1,3-dioxo-4H-isoquinolin-2-yl)propanoate
SMILESCOc1ccc(NC(=O)[C@H](C)OC(=O)CCN2C(=O)Cc3ccccc3C2=O)cc1
InChIInChI=1S/C22H22N2O6/c1-14(21(27)23-16-7-9-17(29-2)10-8-16)30-20(26)11-12-24-19(25)13-15-5-3-4-6-18(15)22(24)28/h3-10,14H,11-13H2,1-2H3,(H,23,27)/t14-/m0/s1
InChIKeyCWNUNIIXFYEILJ-AWEZNQCLSA-N
MW410.43 g/mol
LogP2.18
Rot. Bonds7

About [(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-(1,3-dioxo-4H-isoquinolin-2-yl)propanoate

[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-(1,3-dioxo-4H-isoquinolin-2-yl)propanoate (PubChem CID 9308337) has the molecular formula C22H22N2O6 and a molecular weight of 410.43 g/mol. Its IUPAC name is [(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-(1,3-dioxo-4H-isoquinolin-2-yl)propanoate.

Molecular Properties

Compound Name[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-(1,3-dioxo-4H-isoquinolin-2-yl)propanoate
PubChem CID9308337
Molecular FormulaC22H22N2O6
Molecular Weight410.43 g/mol
Exact Mass410.15
IUPAC Name[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-(1,3-dioxo-4H-isoquinolin-2-yl)propanoate
SMILESCOc1ccc(NC(=O)[C@H](C)OC(=O)CCN2C(=O)Cc3ccccc3C2=O)cc1
InChIInChI=1S/C22H22N2O6/c1-14(21(27)23-16-7-9-17(29-2)10-8-16)30-20(26)11-12-24-19(25)13-15-5-3-4-6-18(15)22(24)28/h3-10,14H,11-13H2,1-2H3,(H,23,27)/t14-/m0/s1
InChIKeyCWNUNIIXFYEILJ-AWEZNQCLSA-N
XLogP2.18
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate
CID 9310558
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 4249582
[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 22109874
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-(1,3-dioxo-4H-isoquinolin-2-yl)propanoate
CID 8973487
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 3-(1,3-dioxo-4H-isoquinolin-2-yl)propanoate
CID 9308330
[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-(1,3-dioxo-4H-isoquinolin-2-yl)propanoate
CID 9308353
[2-(4-methoxyanilino)-2-oxo-1-phenylethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 42922369
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-(1-methylidene-3-oxoisoindol-2-yl)acetate
CID 55497072
[(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate
CID 51492454
[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 4-phenoxybutanoate
CID 7729395
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-(4-oxocinnolin-1-yl)propanoate
CID 55444335
[(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 11909831

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-(1,3-dioxo-4H-isoquinolin-2-yl)propanoate?
The IUPAC name of [(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-(1,3-dioxo-4H-isoquinolin-2-yl)propanoate (CID 9308337) is [(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-(1,3-dioxo-4H-isoquinolin-2-yl)propanoate.
What is the SMILES notation for [(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-(1,3-dioxo-4H-isoquinolin-2-yl)propanoate?
The canonical SMILES for [(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-(1,3-dioxo-4H-isoquinolin-2-yl)propanoate is COc1ccc(NC(=O)[C@H](C)OC(=O)CCN2C(=O)Cc3ccccc3C2=O)cc1.
What is the InChIKey of [(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-(1,3-dioxo-4H-isoquinolin-2-yl)propanoate?
The InChIKey is CWNUNIIXFYEILJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H22N2O6/c1-14(21(27)23-16-7-9-17(29-2)10-8-16)30-20(26)11-12-24-19(25)13-15-5-3-4-6-18(15)22(24)28/h3-10,14H,11-13H2,1-2H3,(H,23,27)/t14-/m0/s1.
What are the key properties of [(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-(1,3-dioxo-4H-isoquinolin-2-yl)propanoate?
[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-(1,3-dioxo-4H-isoquinolin-2-yl)propanoate has a molecular weight of 410.43 g/mol, XLogP of 2.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-(1,3-dioxo-4H-isoquinolin-2-yl)propanoate is sourced from PubChem (CID 9308337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).