(3aR,6aS)-2-benzyl-5-(2-morpholin-4-ylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione

C19H25N3O3 — CID 46201578

IUPAC(3aR,6aS)-2-benzyl-5-(2-morpholin-4-ylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
SMILESO=C1[C@H]2CN(Cc3ccccc3)C[C@H]2C(=O)N1CCN1CCOCC1
InChIInChI=1S/C19H25N3O3/c23-18-16-13-21(12-15-4-2-1-3-5-15)14-17(16)19(24)22(18)7-6-20-8-10-25-11-9-20/h1-5,16-17H,6-14H2/t16-,17+
InChIKeyGQJCVGOGPLDWIM-CALCHBBNSA-N
MW343.43 g/mol
LogP0.44
Rot. Bonds5

About (3aR,6aS)-2-benzyl-5-(2-morpholin-4-ylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione

(3aR,6aS)-2-benzyl-5-(2-morpholin-4-ylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione (PubChem CID 46201578) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 g/mol. Its IUPAC name is (3aR,6aS)-2-benzyl-5-(2-morpholin-4-ylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione.

Molecular Properties

Compound Name(3aR,6aS)-2-benzyl-5-(2-morpholin-4-ylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
PubChem CID46201578
Molecular FormulaC19H25N3O3
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC Name(3aR,6aS)-2-benzyl-5-(2-morpholin-4-ylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
SMILESO=C1[C@H]2CN(Cc3ccccc3)C[C@H]2C(=O)N1CCN1CCOCC1
InChIInChI=1S/C19H25N3O3/c23-18-16-13-21(12-15-4-2-1-3-5-15)14-17(16)19(24)22(18)7-6-20-8-10-25-11-9-20/h1-5,16-17H,6-14H2/t16-,17+
InChIKeyGQJCVGOGPLDWIM-CALCHBBNSA-N
XLogP0.44
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 50.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-2-benzyl-5-(2-morpholin-4-ylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The IUPAC name of (3aR,6aS)-2-benzyl-5-(2-morpholin-4-ylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione (CID 46201578) is (3aR,6aS)-2-benzyl-5-(2-morpholin-4-ylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione.
What is the SMILES notation for (3aR,6aS)-2-benzyl-5-(2-morpholin-4-ylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The canonical SMILES for (3aR,6aS)-2-benzyl-5-(2-morpholin-4-ylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione is O=C1[C@H]2CN(Cc3ccccc3)C[C@H]2C(=O)N1CCN1CCOCC1.
What is the InChIKey of (3aR,6aS)-2-benzyl-5-(2-morpholin-4-ylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The InChIKey is GQJCVGOGPLDWIM-CALCHBBNSA-N. The full InChI is InChI=1S/C19H25N3O3/c23-18-16-13-21(12-15-4-2-1-3-5-15)14-17(16)19(24)22(18)7-6-20-8-10-25-11-9-20/h1-5,16-17H,6-14H2/t16-,17+.
What are the key properties of (3aR,6aS)-2-benzyl-5-(2-morpholin-4-ylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
(3aR,6aS)-2-benzyl-5-(2-morpholin-4-ylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione has a molecular weight of 343.43 g/mol, XLogP of 0.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-2-benzyl-5-(2-morpholin-4-ylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione is sourced from PubChem (CID 46201578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).