2-(4-morpholin-4-yl-2-oxobutyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C16H22N2O4 — CID 23275929

IUPAC2-(4-morpholin-4-yl-2-oxobutyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C(CCN1CCOCC1)CN1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C16H22N2O4/c19-12(5-6-17-7-9-22-10-8-17)11-18-15(20)13-3-1-2-4-14(13)16(18)21/h1-2,13-14H,3-11H2
InChIKeyCUYNHOIQDJDUAG-UHFFFAOYSA-N
MW306.36 g/mol
LogP0.23
Rot. Bonds5

About 2-(4-morpholin-4-yl-2-oxobutyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

2-(4-morpholin-4-yl-2-oxobutyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 23275929) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is 2-(4-morpholin-4-yl-2-oxobutyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(4-morpholin-4-yl-2-oxobutyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID23275929
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name2-(4-morpholin-4-yl-2-oxobutyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C(CCN1CCOCC1)CN1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C16H22N2O4/c19-12(5-6-17-7-9-22-10-8-17)11-18-15(20)13-3-1-2-4-14(13)16(18)21/h1-2,13-14H,3-11H2
InChIKeyCUYNHOIQDJDUAG-UHFFFAOYSA-N
XLogP0.23
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 50.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-(4-morpholin-4-yl-2-oxobutyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-(4-morpholin-4-yl-2-oxobutyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 23275929) is 2-(4-morpholin-4-yl-2-oxobutyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-(4-morpholin-4-yl-2-oxobutyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-(4-morpholin-4-yl-2-oxobutyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C(CCN1CCOCC1)CN1C(=O)C2CC=CCC2C1=O.
What is the InChIKey of 2-(4-morpholin-4-yl-2-oxobutyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is CUYNHOIQDJDUAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4/c19-12(5-6-17-7-9-22-10-8-17)11-18-15(20)13-3-1-2-4-14(13)16(18)21/h1-2,13-14H,3-11H2.
What are the key properties of 2-(4-morpholin-4-yl-2-oxobutyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
2-(4-morpholin-4-yl-2-oxobutyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 306.36 g/mol, XLogP of 0.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-morpholin-4-yl-2-oxobutyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 23275929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).