4-[3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]benzamide

C18H21N3O4 — CID 2710787

IUPAC4-[3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]benzamide
SMILESNC(=O)c1ccc(NC(=O)CCN2C(=O)[C@H]3CCCC[C@H]3C2=O)cc1
InChIInChI=1S/C18H21N3O4/c19-16(23)11-5-7-12(8-6-11)20-15(22)9-10-21-17(24)13-3-1-2-4-14(13)18(21)25/h5-8,13-14H,1-4,9-10H2,(H2,19,23)(H,20,22)/t13-,14+
InChIKeyZVMDLEBDGMNXPD-OKILXGFUSA-N
MW343.38 g/mol
LogP1.29
Rot. Bonds5

About 4-[3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]benzamide

4-[3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]benzamide (PubChem CID 2710787) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is 4-[3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]benzamide.

Molecular Properties

Compound Name4-[3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]benzamide
PubChem CID2710787
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Name4-[3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]benzamide
SMILESNC(=O)c1ccc(NC(=O)CCN2C(=O)[C@H]3CCCC[C@H]3C2=O)cc1
InChIInChI=1S/C18H21N3O4/c19-16(23)11-5-7-12(8-6-11)20-15(22)9-10-21-17(24)13-3-1-2-4-14(13)18(21)25/h5-8,13-14H,1-4,9-10H2,(H2,19,23)(H,20,22)/t13-,14+
InChIKeyZVMDLEBDGMNXPD-OKILXGFUSA-N
XLogP1.29
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoylamino]benzamide
CID 42907943
3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(4-acetamidophenyl)propanamide
CID 2583117
4-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-3-methylbenzamide
CID 98366787
3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[4-(azepan-1-yl)phenyl]propanamide
CID 9115899
3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(4-methylsulfonylphenyl)propanamide
CID 9111820
N-[4-(cyanomethyl)phenyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
CID 84965874
3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3,4-dichlorophenyl)propanamide
CID 8759908
3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3-acetamidophenyl)propanamide
CID 2666380
methyl 4-[[2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyloxy]acetyl]amino]benzoate
CID 7635498
N-(3,5-difluorophenyl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
CID 51269851
3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[4-(2,2,2-trifluoroethoxy)phenyl]propanamide
CID 134010367
3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]propanamide
CID 98347908

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]benzamide?
The IUPAC name of 4-[3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]benzamide (CID 2710787) is 4-[3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]benzamide.
What is the SMILES notation for 4-[3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]benzamide?
The canonical SMILES for 4-[3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]benzamide is NC(=O)c1ccc(NC(=O)CCN2C(=O)[C@H]3CCCC[C@H]3C2=O)cc1.
What is the InChIKey of 4-[3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]benzamide?
The InChIKey is ZVMDLEBDGMNXPD-OKILXGFUSA-N. The full InChI is InChI=1S/C18H21N3O4/c19-16(23)11-5-7-12(8-6-11)20-15(22)9-10-21-17(24)13-3-1-2-4-14(13)18(21)25/h5-8,13-14H,1-4,9-10H2,(H2,19,23)(H,20,22)/t13-,14+.
What are the key properties of 4-[3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]benzamide?
4-[3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]benzamide has a molecular weight of 343.38 g/mol, XLogP of 1.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]benzamide is sourced from PubChem (CID 2710787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).