[2-oxo-2-(2-phenylanilino)ethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate

C25H26N2O5 — CID 51518213

IUPAC[2-oxo-2-(2-phenylanilino)ethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
SMILESO=C(COC(=O)CCN1C(=O)[C@@H]2CCCC[C@H]2C1=O)Nc1ccccc1-c1ccccc1
InChIInChI=1S/C25H26N2O5/c28-22(26-21-13-7-6-10-18(21)17-8-2-1-3-9-17)16-32-23(29)14-15-27-24(30)19-11-4-5-12-20(19)25(27)31/h1-3,6-10,13,19-20H,4-5,11-12,14-16H2,(H,26,28)/t19-,20-/m1/s1
InChIKeyZQEXNXBHQYKIOJ-WOJBJXKFSA-N
MW434.49 g/mol
LogP3.40
Rot. Bonds7

About [2-oxo-2-(2-phenylanilino)ethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate

[2-oxo-2-(2-phenylanilino)ethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate (PubChem CID 51518213) has the molecular formula C25H26N2O5 and a molecular weight of 434.49 g/mol. Its IUPAC name is [2-oxo-2-(2-phenylanilino)ethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate.

Molecular Properties

Compound Name[2-oxo-2-(2-phenylanilino)ethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
PubChem CID51518213
Molecular FormulaC25H26N2O5
Molecular Weight434.49 g/mol
Exact Mass434.18
IUPAC Name[2-oxo-2-(2-phenylanilino)ethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
SMILESO=C(COC(=O)CCN1C(=O)[C@@H]2CCCC[C@H]2C1=O)Nc1ccccc1-c1ccccc1
InChIInChI=1S/C25H26N2O5/c28-22(26-21-13-7-6-10-18(21)17-8-2-1-3-9-17)16-32-23(29)14-15-27-24(30)19-11-4-5-12-20(19)25(27)31/h1-3,6-10,13,19-20H,4-5,11-12,14-16H2,(H,26,28)/t19-,20-/m1/s1
InChIKeyZQEXNXBHQYKIOJ-WOJBJXKFSA-N
XLogP3.40
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 53.40
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

[2-(naphthalen-1-ylamino)-2-oxoethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7635407
[2-(2-fluoroanilino)-2-oxoethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7635529
[2-(2-methylanilino)-2-oxoethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7635390
[2-(2,3-dimethylanilino)-2-oxoethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7635354
[2-(benzylamino)-2-oxoethyl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7635456
[2-oxo-2-(2-phenylanilino)ethyl] cyclopentanecarboxylate
CID 8019936
[2-(2,4-difluoroanilino)-2-oxoethyl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7635413
[2-(4-chloroanilino)-2-oxoethyl] 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7635506
[2-(3-acetamidoanilino)-2-oxoethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7635014
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7635019
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 2386377
[2-(2-carbamoylanilino)-2-oxoethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 7906885

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-phenylanilino)ethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate?
The IUPAC name of [2-oxo-2-(2-phenylanilino)ethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate (CID 51518213) is [2-oxo-2-(2-phenylanilino)ethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate.
What is the SMILES notation for [2-oxo-2-(2-phenylanilino)ethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate?
The canonical SMILES for [2-oxo-2-(2-phenylanilino)ethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate is O=C(COC(=O)CCN1C(=O)[C@@H]2CCCC[C@H]2C1=O)Nc1ccccc1-c1ccccc1.
What is the InChIKey of [2-oxo-2-(2-phenylanilino)ethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate?
The InChIKey is ZQEXNXBHQYKIOJ-WOJBJXKFSA-N. The full InChI is InChI=1S/C25H26N2O5/c28-22(26-21-13-7-6-10-18(21)17-8-2-1-3-9-17)16-32-23(29)14-15-27-24(30)19-11-4-5-12-20(19)25(27)31/h1-3,6-10,13,19-20H,4-5,11-12,14-16H2,(H,26,28)/t19-,20-/m1/s1.
What are the key properties of [2-oxo-2-(2-phenylanilino)ethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate?
[2-oxo-2-(2-phenylanilino)ethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate has a molecular weight of 434.49 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-phenylanilino)ethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate is sourced from PubChem (CID 51518213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).