[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate

C17H23N3O6 — CID 8577202

IUPAC[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
SMILESCN(C)C(=O)CNC(=O)COC(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C17H23N3O6/c1-19(2)14(22)9-18-13(21)10-26-15(23)7-8-20-16(24)11-5-3-4-6-12(11)17(20)25/h3-4,11-12H,5-10H2,1-2H3,(H,18,21)/t11-,12+
InChIKeyWZTGVAFECLIZOY-TXEJJXNPSA-N
MW365.39 g/mol
LogP-0.92
Rot. Bonds7

About [2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate

[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate (PubChem CID 8577202) has the molecular formula C17H23N3O6 and a molecular weight of 365.39 g/mol. Its IUPAC name is [2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate.

Molecular Properties

Compound Name[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
PubChem CID8577202
Molecular FormulaC17H23N3O6
Molecular Weight365.39 g/mol
Exact Mass365.16
IUPAC Name[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
SMILESCN(C)C(=O)CNC(=O)COC(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C17H23N3O6/c1-19(2)14(22)9-18-13(21)10-26-15(23)7-8-20-16(24)11-5-3-4-6-12(11)17(20)25/h3-4,11-12H,5-10H2,1-2H3,(H,18,21)/t11-,12+
InChIKeyWZTGVAFECLIZOY-TXEJJXNPSA-N
XLogP-0.92
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 5-0.92
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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Related Compounds

[2-oxo-2-(propylamino)ethyl] 3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7350855
[2-oxo-2-(propan-2-ylamino)ethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7350792
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7351013
[2-(4-acetamidoanilino)-2-oxoethyl] 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7351397
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7645365
[2-(4-methylanilino)-2-oxoethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7645517
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7350574
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 11910725
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7645343
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7645761
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7645765
[2-(2,4-dimethylanilino)-2-oxoethyl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7351296

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate?
The IUPAC name of [2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate (CID 8577202) is [2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate.
What is the SMILES notation for [2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate?
The canonical SMILES for [2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate is CN(C)C(=O)CNC(=O)COC(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O.
What is the InChIKey of [2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate?
The InChIKey is WZTGVAFECLIZOY-TXEJJXNPSA-N. The full InChI is InChI=1S/C17H23N3O6/c1-19(2)14(22)9-18-13(21)10-26-15(23)7-8-20-16(24)11-5-3-4-6-12(11)17(20)25/h3-4,11-12H,5-10H2,1-2H3,(H,18,21)/t11-,12+.
What are the key properties of [2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate?
[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate has a molecular weight of 365.39 g/mol, XLogP of -0.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate is sourced from PubChem (CID 8577202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).