3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(5-ethyl-3-methyl-1,2-oxazol-4-yl)propanamide

C17H23N3O4 — CID 71907585

IUPAC3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(5-ethyl-3-methyl-1,2-oxazol-4-yl)propanamide
SMILESCCc1onc(C)c1NC(=O)CCN1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C17H23N3O4/c1-3-13-15(10(2)19-24-13)18-14(21)8-9-20-16(22)11-6-4-5-7-12(11)17(20)23/h11-12H,3-9H2,1-2H3,(H,18,21)
InChIKeyWCTUUKOMZIGTRM-UHFFFAOYSA-N
MW333.39 g/mol
LogP2.05
Rot. Bonds5

About 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(5-ethyl-3-methyl-1,2-oxazol-4-yl)propanamide

3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(5-ethyl-3-methyl-1,2-oxazol-4-yl)propanamide (PubChem CID 71907585) has the molecular formula C17H23N3O4 and a molecular weight of 333.39 g/mol. Its IUPAC name is 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(5-ethyl-3-methyl-1,2-oxazol-4-yl)propanamide.

Molecular Properties

Compound Name3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(5-ethyl-3-methyl-1,2-oxazol-4-yl)propanamide
PubChem CID71907585
Molecular FormulaC17H23N3O4
Molecular Weight333.39 g/mol
Exact Mass333.17
IUPAC Name3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(5-ethyl-3-methyl-1,2-oxazol-4-yl)propanamide
SMILESCCc1onc(C)c1NC(=O)CCN1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C17H23N3O4/c1-3-13-15(10(2)19-24-13)18-14(21)8-9-20-16(22)11-6-4-5-7-12(11)17(20)23/h11-12H,3-9H2,1-2H3,(H,18,21)
InChIKeyWCTUUKOMZIGTRM-UHFFFAOYSA-N
XLogP2.05
TPSA92.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 52.05
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

3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(4-acetamidophenyl)propanamide
CID 2583117
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
3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide
CID 19591081
3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3-ethylphenyl)propanamide
CID 2591705
3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(5-butyl-1,3,4-thiadiazol-2-yl)propanamide
CID 8918822
N-(1-cyclopropylethyl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
CID 22110465
3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1R)-1-cyclopropylethyl]propanamide
CID 8855775
3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-cyclopropylethyl]propanamide
CID 11934349
3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-[(4-methylphenyl)methyl]pyrazol-3-yl]propanamide
CID 8810788
3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(2-methyl-1,3-benzoxazol-5-yl)propanamide
CID 51187320
N-(3,5-difluorophenyl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
CID 51269851
3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3-acetamidophenyl)propanamide
CID 2666380

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(5-ethyl-3-methyl-1,2-oxazol-4-yl)propanamide?
The IUPAC name of 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(5-ethyl-3-methyl-1,2-oxazol-4-yl)propanamide (CID 71907585) is 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(5-ethyl-3-methyl-1,2-oxazol-4-yl)propanamide.
What is the SMILES notation for 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(5-ethyl-3-methyl-1,2-oxazol-4-yl)propanamide?
The canonical SMILES for 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(5-ethyl-3-methyl-1,2-oxazol-4-yl)propanamide is CCc1onc(C)c1NC(=O)CCN1C(=O)C2CCCCC2C1=O.
What is the InChIKey of 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(5-ethyl-3-methyl-1,2-oxazol-4-yl)propanamide?
The InChIKey is WCTUUKOMZIGTRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O4/c1-3-13-15(10(2)19-24-13)18-14(21)8-9-20-16(22)11-6-4-5-7-12(11)17(20)23/h11-12H,3-9H2,1-2H3,(H,18,21).
What are the key properties of 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(5-ethyl-3-methyl-1,2-oxazol-4-yl)propanamide?
3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(5-ethyl-3-methyl-1,2-oxazol-4-yl)propanamide has a molecular weight of 333.39 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(5-ethyl-3-methyl-1,2-oxazol-4-yl)propanamide is sourced from PubChem (CID 71907585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).