[(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate

C21H19ClN2O5 — CID 9310593

IUPAC[(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate
SMILESCc1ccc(Cl)cc1NC(=O)[C@@H](C)OC(=O)CN1C(=O)Cc2ccccc2C1=O
InChIInChI=1S/C21H19ClN2O5/c1-12-7-8-15(22)10-17(12)23-20(27)13(2)29-19(26)11-24-18(25)9-14-5-3-4-6-16(14)21(24)28/h3-8,10,13H,9,11H2,1-2H3,(H,23,27)/t13-/m1/s1
InChIKeyGVDOZWQNLVYEBU-CYBMUJFWSA-N
MW414.85 g/mol
LogP2.74
Rot. Bonds5

About [(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate

[(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate (PubChem CID 9310593) has the molecular formula C21H19ClN2O5 and a molecular weight of 414.85 g/mol. Its IUPAC name is [(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate.

Molecular Properties

Compound Name[(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate
PubChem CID9310593
Molecular FormulaC21H19ClN2O5
Molecular Weight414.85 g/mol
Exact Mass414.10
IUPAC Name[(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate
SMILESCc1ccc(Cl)cc1NC(=O)[C@@H](C)OC(=O)CN1C(=O)Cc2ccccc2C1=O
InChIInChI=1S/C21H19ClN2O5/c1-12-7-8-15(22)10-17(12)23-20(27)13(2)29-19(26)11-24-18(25)9-14-5-3-4-6-16(14)21(24)28/h3-8,10,13H,9,11H2,1-2H3,(H,23,27)/t13-/m1/s1
InChIKeyGVDOZWQNLVYEBU-CYBMUJFWSA-N
XLogP2.74
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.85
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate
CID 9310576
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 3-(1,3-dioxo-4H-isoquinolin-2-yl)propanoate
CID 9308330
[(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate
CID 9310574
[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
CID 46618072
[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate
CID 9310558
[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 46630297
[(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
CID 8565763
[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-(1,3-dioxo-4H-isoquinolin-2-yl)propanoate
CID 9308353
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 44637330
[(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
[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
CID 46624173
N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-(1,3-dioxo-4H-isoquinolin-2-yl)acetamide
CID 9427038

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate?
The IUPAC name of [(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate (CID 9310593) is [(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate.
What is the SMILES notation for [(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate?
The canonical SMILES for [(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate is Cc1ccc(Cl)cc1NC(=O)[C@@H](C)OC(=O)CN1C(=O)Cc2ccccc2C1=O.
What is the InChIKey of [(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate?
The InChIKey is GVDOZWQNLVYEBU-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H19ClN2O5/c1-12-7-8-15(22)10-17(12)23-20(27)13(2)29-19(26)11-24-18(25)9-14-5-3-4-6-16(14)21(24)28/h3-8,10,13H,9,11H2,1-2H3,(H,23,27)/t13-/m1/s1.
What are the key properties of [(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate?
[(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate has a molecular weight of 414.85 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate is sourced from PubChem (CID 9310593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).