(4aR,7aS)-6-benzyl-1-(furan-3-carbonyl)-3,4,4a,7a-tetrahydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione

C19H18N2O4 — CID 122139777

IUPAC(4aR,7aS)-6-benzyl-1-(furan-3-carbonyl)-3,4,4a,7a-tetrahydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione
SMILESO=C1[C@@H]2[C@@H](CCCN2C(=O)c2ccoc2)C(=O)N1Cc1ccccc1
InChIInChI=1S/C19H18N2O4/c22-17(14-8-10-25-12-14)20-9-4-7-15-16(20)19(24)21(18(15)23)11-13-5-2-1-3-6-13/h1-3,5-6,8,10,12,15-16H,4,7,9,11H2/t15-,16+/m1/s1
InChIKeyVKFCKAPLTFZIJA-CVEARBPZSA-N
MW338.36 g/mol
LogP2.07
Rot. Bonds3

About (4aR,7aS)-6-benzyl-1-(furan-3-carbonyl)-3,4,4a,7a-tetrahydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione

(4aR,7aS)-6-benzyl-1-(furan-3-carbonyl)-3,4,4a,7a-tetrahydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione (PubChem CID 122139777) has the molecular formula C19H18N2O4 and a molecular weight of 338.36 g/mol. Its IUPAC name is (4aR,7aS)-6-benzyl-1-(furan-3-carbonyl)-3,4,4a,7a-tetrahydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione.

Molecular Properties

Compound Name(4aR,7aS)-6-benzyl-1-(furan-3-carbonyl)-3,4,4a,7a-tetrahydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione
PubChem CID122139777
Molecular FormulaC19H18N2O4
Molecular Weight338.36 g/mol
Exact Mass338.13
IUPAC Name(4aR,7aS)-6-benzyl-1-(furan-3-carbonyl)-3,4,4a,7a-tetrahydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione
SMILESO=C1[C@@H]2[C@@H](CCCN2C(=O)c2ccoc2)C(=O)N1Cc1ccccc1
InChIInChI=1S/C19H18N2O4/c22-17(14-8-10-25-12-14)20-9-4-7-15-16(20)19(24)21(18(15)23)11-13-5-2-1-3-6-13/h1-3,5-6,8,10,12,15-16H,4,7,9,11H2/t15-,16+/m1/s1
InChIKeyVKFCKAPLTFZIJA-CVEARBPZSA-N
XLogP2.07
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4aR,7aS)-6-benzyl-1-(furan-3-carbonyl)-3,4,4a,7a-tetrahydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-6-benzyl-1-(furan-3-carbonyl)-3,4,4a,7a-tetrahydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione?
The IUPAC name of (4aR,7aS)-6-benzyl-1-(furan-3-carbonyl)-3,4,4a,7a-tetrahydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione (CID 122139777) is (4aR,7aS)-6-benzyl-1-(furan-3-carbonyl)-3,4,4a,7a-tetrahydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione.
What is the SMILES notation for (4aR,7aS)-6-benzyl-1-(furan-3-carbonyl)-3,4,4a,7a-tetrahydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione?
The canonical SMILES for (4aR,7aS)-6-benzyl-1-(furan-3-carbonyl)-3,4,4a,7a-tetrahydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione is O=C1[C@@H]2[C@@H](CCCN2C(=O)c2ccoc2)C(=O)N1Cc1ccccc1.
What is the InChIKey of (4aR,7aS)-6-benzyl-1-(furan-3-carbonyl)-3,4,4a,7a-tetrahydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione?
The InChIKey is VKFCKAPLTFZIJA-CVEARBPZSA-N. The full InChI is InChI=1S/C19H18N2O4/c22-17(14-8-10-25-12-14)20-9-4-7-15-16(20)19(24)21(18(15)23)11-13-5-2-1-3-6-13/h1-3,5-6,8,10,12,15-16H,4,7,9,11H2/t15-,16+/m1/s1.
What are the key properties of (4aR,7aS)-6-benzyl-1-(furan-3-carbonyl)-3,4,4a,7a-tetrahydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione?
(4aR,7aS)-6-benzyl-1-(furan-3-carbonyl)-3,4,4a,7a-tetrahydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione has a molecular weight of 338.36 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-6-benzyl-1-(furan-3-carbonyl)-3,4,4a,7a-tetrahydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione is sourced from PubChem (CID 122139777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).