5-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)-2,7-dimethyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione

C17H22N2O4 — CID 20685084

IUPAC5-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)-2,7-dimethyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione
SMILESCC1=CC(C2CC(=O)N(C(C)C)C2=O)CC2C(=O)N(C)C(=O)C12
InChIInChI=1S/C17H22N2O4/c1-8(2)19-13(20)7-11(16(19)22)10-5-9(3)14-12(6-10)15(21)18(4)17(14)23/h5,8,10-12,14H,6-7H2,1-4H3
InChIKeyQTBRCOAQIVVDGV-UHFFFAOYSA-N
MW318.37 g/mol
LogP0.97
Rot. Bonds2

About 5-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)-2,7-dimethyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione

5-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)-2,7-dimethyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione (PubChem CID 20685084) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is 5-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)-2,7-dimethyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name5-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)-2,7-dimethyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione
PubChem CID20685084
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name5-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)-2,7-dimethyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione
SMILESCC1=CC(C2CC(=O)N(C(C)C)C2=O)CC2C(=O)N(C)C(=O)C12
InChIInChI=1S/C17H22N2O4/c1-8(2)19-13(20)7-11(16(19)22)10-5-9(3)14-12(6-10)15(21)18(4)17(14)23/h5,8,10-12,14H,6-7H2,1-4H3
InChIKeyQTBRCOAQIVVDGV-UHFFFAOYSA-N
XLogP0.97
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)-2,7-dimethyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 5-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)-2,7-dimethyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione (CID 20685084) is 5-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)-2,7-dimethyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 5-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)-2,7-dimethyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 5-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)-2,7-dimethyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione is CC1=CC(C2CC(=O)N(C(C)C)C2=O)CC2C(=O)N(C)C(=O)C12.
What is the InChIKey of 5-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)-2,7-dimethyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is QTBRCOAQIVVDGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-8(2)19-13(20)7-11(16(19)22)10-5-9(3)14-12(6-10)15(21)18(4)17(14)23/h5,8,10-12,14H,6-7H2,1-4H3.
What are the key properties of 5-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)-2,7-dimethyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
5-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)-2,7-dimethyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 318.37 g/mol, XLogP of 0.97, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)-2,7-dimethyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 20685084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).