(3aR,7aS)-2-(3-morpholin-4-ylpropyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C15H22N2O3 — CID 3056664

IUPAC(3aR,7aS)-2-(3-morpholin-4-ylpropyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1[C@H]2CC=CC[C@H]2C(=O)N1CCCN1CCOCC1
InChIInChI=1S/C15H22N2O3/c18-14-12-4-1-2-5-13(12)15(19)17(14)7-3-6-16-8-10-20-11-9-16/h1-2,12-13H,3-11H2/t12-,13+
InChIKeyIZNIUPLIUQUHBY-BETUJISGSA-N
MW278.35 g/mol
LogP0.66
Rot. Bonds4

About (3aR,7aS)-2-(3-morpholin-4-ylpropyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aR,7aS)-2-(3-morpholin-4-ylpropyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 3056664) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is (3aR,7aS)-2-(3-morpholin-4-ylpropyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,7aS)-2-(3-morpholin-4-ylpropyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID3056664
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name(3aR,7aS)-2-(3-morpholin-4-ylpropyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1[C@H]2CC=CC[C@H]2C(=O)N1CCCN1CCOCC1
InChIInChI=1S/C15H22N2O3/c18-14-12-4-1-2-5-13(12)15(19)17(14)7-3-6-16-8-10-20-11-9-16/h1-2,12-13H,3-11H2/t12-,13+
InChIKeyIZNIUPLIUQUHBY-BETUJISGSA-N
XLogP0.66
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 50.66
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 (3aR,7aS)-2-(3-morpholin-4-ylpropyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aR,7aS)-2-(3-morpholin-4-ylpropyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 3056664) is (3aR,7aS)-2-(3-morpholin-4-ylpropyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,7aS)-2-(3-morpholin-4-ylpropyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,7aS)-2-(3-morpholin-4-ylpropyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C1[C@H]2CC=CC[C@H]2C(=O)N1CCCN1CCOCC1.
What is the InChIKey of (3aR,7aS)-2-(3-morpholin-4-ylpropyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is IZNIUPLIUQUHBY-BETUJISGSA-N. The full InChI is InChI=1S/C15H22N2O3/c18-14-12-4-1-2-5-13(12)15(19)17(14)7-3-6-16-8-10-20-11-9-16/h1-2,12-13H,3-11H2/t12-,13+.
What are the key properties of (3aR,7aS)-2-(3-morpholin-4-ylpropyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aR,7aS)-2-(3-morpholin-4-ylpropyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 278.35 g/mol, XLogP of 0.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-2-(3-morpholin-4-ylpropyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 3056664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).