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

C17H23N3O2 — CID 46201579

IUPAC(3aS,6aR)-2-benzyl-5-[2-(dimethylamino)ethyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
SMILESCN(C)CCN1C(=O)[C@H]2CN(Cc3ccccc3)C[C@H]2C1=O
InChIInChI=1S/C17H23N3O2/c1-18(2)8-9-20-16(21)14-11-19(12-15(14)17(20)22)10-13-6-4-3-5-7-13/h3-7,14-15H,8-12H2,1-2H3/t14-,15+
InChIKeyRDYIVCLBZFHEAK-GASCZTMLSA-N
MW301.39 g/mol
LogP0.67
Rot. Bonds5

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

(3aS,6aR)-2-benzyl-5-[2-(dimethylamino)ethyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione (PubChem CID 46201579) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is (3aS,6aR)-2-benzyl-5-[2-(dimethylamino)ethyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione.

Molecular Properties

Compound Name(3aS,6aR)-2-benzyl-5-[2-(dimethylamino)ethyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
PubChem CID46201579
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Name(3aS,6aR)-2-benzyl-5-[2-(dimethylamino)ethyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
SMILESCN(C)CCN1C(=O)[C@H]2CN(Cc3ccccc3)C[C@H]2C1=O
InChIInChI=1S/C17H23N3O2/c1-18(2)8-9-20-16(21)14-11-19(12-15(14)17(20)22)10-13-6-4-3-5-7-13/h3-7,14-15H,8-12H2,1-2H3/t14-,15+
InChIKeyRDYIVCLBZFHEAK-GASCZTMLSA-N
XLogP0.67
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-benzyl-5-[2-(dimethylamino)ethyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The IUPAC name of (3aS,6aR)-2-benzyl-5-[2-(dimethylamino)ethyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione (CID 46201579) is (3aS,6aR)-2-benzyl-5-[2-(dimethylamino)ethyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione.
What is the SMILES notation for (3aS,6aR)-2-benzyl-5-[2-(dimethylamino)ethyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The canonical SMILES for (3aS,6aR)-2-benzyl-5-[2-(dimethylamino)ethyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione is CN(C)CCN1C(=O)[C@H]2CN(Cc3ccccc3)C[C@H]2C1=O.
What is the InChIKey of (3aS,6aR)-2-benzyl-5-[2-(dimethylamino)ethyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The InChIKey is RDYIVCLBZFHEAK-GASCZTMLSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-18(2)8-9-20-16(21)14-11-19(12-15(14)17(20)22)10-13-6-4-3-5-7-13/h3-7,14-15H,8-12H2,1-2H3/t14-,15+.
What are the key properties of (3aS,6aR)-2-benzyl-5-[2-(dimethylamino)ethyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
(3aS,6aR)-2-benzyl-5-[2-(dimethylamino)ethyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione has a molecular weight of 301.39 g/mol, XLogP of 0.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-benzyl-5-[2-(dimethylamino)ethyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione is sourced from PubChem (CID 46201579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).