3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide

C20H20N4O4 — CID 8816676

IUPAC3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide
SMILESO=C(CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)NCc1nc(-c2ccccc2)no1
InChIInChI=1S/C20H20N4O4/c25-16(10-11-24-19(26)14-8-4-5-9-15(14)20(24)27)21-12-17-22-18(23-28-17)13-6-2-1-3-7-13/h1-7,14-15H,8-12H2,(H,21,25)/t14-,15+
InChIKeyUEJHPOLBQQSALG-GASCZTMLSA-N
MW380.40 g/mol
LogP1.69
Rot. Bonds6

About 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide

3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide (PubChem CID 8816676) has the molecular formula C20H20N4O4 and a molecular weight of 380.40 g/mol. Its IUPAC name is 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide.

Molecular Properties

Compound Name3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide
PubChem CID8816676
Molecular FormulaC20H20N4O4
Molecular Weight380.40 g/mol
Exact Mass380.15
IUPAC Name3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide
SMILESO=C(CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)NCc1nc(-c2ccccc2)no1
InChIInChI=1S/C20H20N4O4/c25-16(10-11-24-19(26)14-8-4-5-9-15(14)20(24)27)21-12-17-22-18(23-28-17)13-6-2-1-3-7-13/h1-7,14-15H,8-12H2,(H,21,25)/t14-,15+
InChIKeyUEJHPOLBQQSALG-GASCZTMLSA-N
XLogP1.69
TPSA105.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 51.69
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

1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-L-prolinamide
CID 16189892
(2S,3S)-2-amino-3-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-(pyrrolidin-1-yl)butan-1-one
CID 23645686
(2S,3S)-2-amino-3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-(pyrrolidin-1-yl)butan-1-one
CID 23645689
(2S,3S)-2-amino-1-(pyrrolidin-1-yl)-3-{3-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}butan-1-one
CID 23645690
(2S,3S)-2-amino-1-(pyrrolidin-1-yl)-3-{3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}butan-1-one
CID 23645692
(2S,3S)-2-amino-3-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-1-(pyrrolidin-1-yl)butan-1-one
CID 23645700
1-(3-p-Tolyl-[1,2,4]oxadiazol-5-ylmethyl)-piperidine-4-carboxylic acid amide
CID 648164
1-[(3-Phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-4-carboxamide
CID 662946
N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 3245637
(2S,3S)-2-amino-3-{3-[2-(difluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}-1-(pyrrolidin-1-yl)butan-1-one
CID 23645687
(R)-1-(2-fluorophenyl)-4-((S)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl)butan-2-amine
CID 45487893
4-{[[(3-Benzyl-1,2,4-oxadiazol-5-yl)methyl](methyl)amino]methyl}-1-ethylpyrrolidin-2-one
CID 16188643

Frequently Asked Questions

What is the IUPAC name of 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide?
The IUPAC name of 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide (CID 8816676) is 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide.
What is the SMILES notation for 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide?
The canonical SMILES for 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide is O=C(CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)NCc1nc(-c2ccccc2)no1.
What is the InChIKey of 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide?
The InChIKey is UEJHPOLBQQSALG-GASCZTMLSA-N. The full InChI is InChI=1S/C20H20N4O4/c25-16(10-11-24-19(26)14-8-4-5-9-15(14)20(24)27)21-12-17-22-18(23-28-17)13-6-2-1-3-7-13/h1-7,14-15H,8-12H2,(H,21,25)/t14-,15+.
What are the key properties of 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide?
3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide has a molecular weight of 380.40 g/mol, XLogP of 1.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide is sourced from PubChem (CID 8816676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).