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

C21H24N2O7 — CID 7645816

IUPAC[2-(3,4-dimethoxyanilino)-2-oxoethyl] 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
SMILESCOc1ccc(NC(=O)COC(=O)CCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1OC
InChIInChI=1S/C21H24N2O7/c1-28-16-8-7-13(11-17(16)29-2)22-18(24)12-30-19(25)9-10-23-20(26)14-5-3-4-6-15(14)21(23)27/h3-4,7-8,11,14-15H,5-6,9-10,12H2,1-2H3,(H,22,24)/t14-,15+
InChIKeyBHBCMYXDBQCILO-GASCZTMLSA-N
MW416.43 g/mol
LogP1.53
Rot. Bonds8

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

[2-(3,4-dimethoxyanilino)-2-oxoethyl] 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate (PubChem CID 7645816) has the molecular formula C21H24N2O7 and a molecular weight of 416.43 g/mol. Its IUPAC name is [2-(3,4-dimethoxyanilino)-2-oxoethyl] 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate.

Molecular Properties

Compound Name[2-(3,4-dimethoxyanilino)-2-oxoethyl] 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
PubChem CID7645816
Molecular FormulaC21H24N2O7
Molecular Weight416.43 g/mol
Exact Mass416.16
IUPAC Name[2-(3,4-dimethoxyanilino)-2-oxoethyl] 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
SMILESCOc1ccc(NC(=O)COC(=O)CCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1OC
InChIInChI=1S/C21H24N2O7/c1-28-16-8-7-13(11-17(16)29-2)22-18(24)12-30-19(25)9-10-23-20(26)14-5-3-4-6-15(14)21(23)27/h3-4,7-8,11,14-15H,5-6,9-10,12H2,1-2H3,(H,22,24)/t14-,15+
InChIKeyBHBCMYXDBQCILO-GASCZTMLSA-N
XLogP1.53
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(3,4-diethoxyanilino)-2-oxoethyl] 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 42103755
[2-(4-acetamidoanilino)-2-oxoethyl] 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7351397
[2-(4-methylanilino)-2-oxoethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7645517
[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-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7644592
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7645671
[2-(3,4-dimethylanilino)-2-oxoethyl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7635359
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7644815
[2-(2,4-dimethylanilino)-2-oxoethyl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7351296
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 8521883
[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

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethoxyanilino)-2-oxoethyl] 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate?
The IUPAC name of [2-(3,4-dimethoxyanilino)-2-oxoethyl] 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate (CID 7645816) is [2-(3,4-dimethoxyanilino)-2-oxoethyl] 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate.
What is the SMILES notation for [2-(3,4-dimethoxyanilino)-2-oxoethyl] 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate?
The canonical SMILES for [2-(3,4-dimethoxyanilino)-2-oxoethyl] 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate is COc1ccc(NC(=O)COC(=O)CCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1OC.
What is the InChIKey of [2-(3,4-dimethoxyanilino)-2-oxoethyl] 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate?
The InChIKey is BHBCMYXDBQCILO-GASCZTMLSA-N. The full InChI is InChI=1S/C21H24N2O7/c1-28-16-8-7-13(11-17(16)29-2)22-18(24)12-30-19(25)9-10-23-20(26)14-5-3-4-6-15(14)21(23)27/h3-4,7-8,11,14-15H,5-6,9-10,12H2,1-2H3,(H,22,24)/t14-,15+.
What are the key properties of [2-(3,4-dimethoxyanilino)-2-oxoethyl] 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate?
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate has a molecular weight of 416.43 g/mol, XLogP of 1.53, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethoxyanilino)-2-oxoethyl] 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate is sourced from PubChem (CID 7645816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).