(3aS,7aS)-2-[3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C21H23N3O5 — CID 8835555

IUPAC(3aS,7aS)-2-[3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCOc1ccc(-c2noc(CCCN3C(=O)[C@H]4CC=CC[C@@H]4C3=O)n2)cc1OC
InChIInChI=1S/C21H23N3O5/c1-27-16-10-9-13(12-17(16)28-2)19-22-18(29-23-19)8-5-11-24-20(25)14-6-3-4-7-15(14)21(24)26/h3-4,9-10,12,14-15H,5-8,11H2,1-2H3/t14-,15-/m0/s1
InChIKeyZSDBSEPGYXQSNF-GJZGRUSLSA-N
MW397.43 g/mol
LogP2.64
Rot. Bonds7

About (3aS,7aS)-2-[3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aS,7aS)-2-[3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 8835555) has the molecular formula C21H23N3O5 and a molecular weight of 397.43 g/mol. Its IUPAC name is (3aS,7aS)-2-[3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,7aS)-2-[3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID8835555
Molecular FormulaC21H23N3O5
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC Name(3aS,7aS)-2-[3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCOc1ccc(-c2noc(CCCN3C(=O)[C@H]4CC=CC[C@@H]4C3=O)n2)cc1OC
InChIInChI=1S/C21H23N3O5/c1-27-16-10-9-13(12-17(16)28-2)19-22-18(29-23-19)8-5-11-24-20(25)14-6-3-4-7-15(14)21(24)26/h3-4,9-10,12,14-15H,5-8,11H2,1-2H3/t14-,15-/m0/s1
InChIKeyZSDBSEPGYXQSNF-GJZGRUSLSA-N
XLogP2.64
TPSA94.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 52.64
H-Bond Donors ≤ 50
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

4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]butanamide
CID 98365302
3-(3,4-dimethoxyphenyl)-5-heptyl-1,2,4-oxadiazole
CID 19658114
2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 42915613
2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]isoindole-1,3-dione
CID 17423413
3-(3,4-dimethoxyphenyl)-5-(methylsulfonylmethyl)-1,2,4-oxadiazole
CID 47206961
2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-1,2,4-triazol-3-one
CID 126769322
2-(3,4-dimethoxyphenyl)-1-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]ethanone
CID 38443949
N-[2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]cyclobutanecarboxamide
CID 83285433
(4aR,8aS)-2-(4-aminobutyl)-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 86759808
3-cyclopropyl-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione
CID 167998105
3-(3,4-dimethoxyphenyl)-5-(piperidin-1-ylmethyl)-1,2,4-oxadiazole
CID 2980841
4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]butanamide
CID 8835515

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-2-[3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,7aS)-2-[3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 8835555) is (3aS,7aS)-2-[3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,7aS)-2-[3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,7aS)-2-[3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is COc1ccc(-c2noc(CCCN3C(=O)[C@H]4CC=CC[C@@H]4C3=O)n2)cc1OC.
What is the InChIKey of (3aS,7aS)-2-[3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is ZSDBSEPGYXQSNF-GJZGRUSLSA-N. The full InChI is InChI=1S/C21H23N3O5/c1-27-16-10-9-13(12-17(16)28-2)19-22-18(29-23-19)8-5-11-24-20(25)14-6-3-4-7-15(14)21(24)26/h3-4,9-10,12,14-15H,5-8,11H2,1-2H3/t14-,15-/m0/s1.
What are the key properties of (3aS,7aS)-2-[3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,7aS)-2-[3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 397.43 g/mol, XLogP of 2.64, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-2-[3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 8835555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).