[1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate

C21H21N3O5 — CID 24662033

IUPAC[1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate
SMILESCC(OC(=O)CCN1C(=O)C2CC=CCC2C1=O)C(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C21H21N3O5/c1-13(19(26)23-15-6-4-5-14(11-15)12-22)29-18(25)9-10-24-20(27)16-7-2-3-8-17(16)21(24)28/h2-6,11,13,16-17H,7-10H2,1H3,(H,23,26)
InChIKeySJDVECFWXOFSPN-UHFFFAOYSA-N
MW395.42 g/mol
LogP1.77
Rot. Bonds6

About [1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate

[1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate (PubChem CID 24662033) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is [1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate.

Molecular Properties

Compound Name[1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate
PubChem CID24662033
Molecular FormulaC21H21N3O5
Molecular Weight395.42 g/mol
Exact Mass395.15
IUPAC Name[1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate
SMILESCC(OC(=O)CCN1C(=O)C2CC=CCC2C1=O)C(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C21H21N3O5/c1-13(19(26)23-15-6-4-5-14(11-15)12-22)29-18(25)9-10-24-20(27)16-7-2-3-8-17(16)21(24)28/h2-6,11,13,16-17H,7-10H2,1H3,(H,23,26)
InChIKeySJDVECFWXOFSPN-UHFFFAOYSA-N
XLogP1.77
TPSA116.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate?
The IUPAC name of [1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate (CID 24662033) is [1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate.
What is the SMILES notation for [1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate?
The canonical SMILES for [1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate is CC(OC(=O)CCN1C(=O)C2CC=CCC2C1=O)C(=O)Nc1cccc(C#N)c1.
What is the InChIKey of [1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate?
The InChIKey is SJDVECFWXOFSPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5/c1-13(19(26)23-15-6-4-5-14(11-15)12-22)29-18(25)9-10-24-20(27)16-7-2-3-8-17(16)21(24)28/h2-6,11,13,16-17H,7-10H2,1H3,(H,23,26).
What are the key properties of [1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate?
[1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate has a molecular weight of 395.42 g/mol, XLogP of 1.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate is sourced from PubChem (CID 24662033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).