(7R,8aS)-1'-benzyl-7-hydroxy-2-[(5-methylfuran-2-yl)methyl]spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione

C22H25N3O4 — CID 100615459

IUPAC(7R,8aS)-1'-benzyl-7-hydroxy-2-[(5-methylfuran-2-yl)methyl]spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione
SMILESCc1ccc(CN2C(=O)[C@@H]3C[C@@H](O)CN3C3(CN(Cc4ccccc4)C3)C2=O)o1
InChIInChI=1S/C22H25N3O4/c1-15-7-8-18(29-15)12-24-20(27)19-9-17(26)11-25(19)22(21(24)28)13-23(14-22)10-16-5-3-2-4-6-16/h2-8,17,19,26H,9-14H2,1H3/t17-,19+/m1/s1
InChIKeyFUHQKPXLRFJYLG-MJGOQNOKSA-N
MW395.46 g/mol
LogP1.15
Rot. Bonds4

About (7R,8aS)-1'-benzyl-7-hydroxy-2-[(5-methylfuran-2-yl)methyl]spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione

(7R,8aS)-1'-benzyl-7-hydroxy-2-[(5-methylfuran-2-yl)methyl]spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione (PubChem CID 100615459) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is (7R,8aS)-1'-benzyl-7-hydroxy-2-[(5-methylfuran-2-yl)methyl]spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione.

Molecular Properties

Compound Name(7R,8aS)-1'-benzyl-7-hydroxy-2-[(5-methylfuran-2-yl)methyl]spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione
PubChem CID100615459
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC Name(7R,8aS)-1'-benzyl-7-hydroxy-2-[(5-methylfuran-2-yl)methyl]spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione
SMILESCc1ccc(CN2C(=O)[C@@H]3C[C@@H](O)CN3C3(CN(Cc4ccccc4)C3)C2=O)o1
InChIInChI=1S/C22H25N3O4/c1-15-7-8-18(29-15)12-24-20(27)19-9-17(26)11-25(19)22(21(24)28)13-23(14-22)10-16-5-3-2-4-6-16/h2-8,17,19,26H,9-14H2,1H3/t17-,19+/m1/s1
InChIKeyFUHQKPXLRFJYLG-MJGOQNOKSA-N
XLogP1.15
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (7R,8aS)-1'-benzyl-7-hydroxy-2-[(5-methylfuran-2-yl)methyl]spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-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 (7R,8aS)-1'-benzyl-7-hydroxy-2-[(5-methylfuran-2-yl)methyl]spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione?
The IUPAC name of (7R,8aS)-1'-benzyl-7-hydroxy-2-[(5-methylfuran-2-yl)methyl]spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione (CID 100615459) is (7R,8aS)-1'-benzyl-7-hydroxy-2-[(5-methylfuran-2-yl)methyl]spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione.
What is the SMILES notation for (7R,8aS)-1'-benzyl-7-hydroxy-2-[(5-methylfuran-2-yl)methyl]spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione?
The canonical SMILES for (7R,8aS)-1'-benzyl-7-hydroxy-2-[(5-methylfuran-2-yl)methyl]spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione is Cc1ccc(CN2C(=O)[C@@H]3C[C@@H](O)CN3C3(CN(Cc4ccccc4)C3)C2=O)o1.
What is the InChIKey of (7R,8aS)-1'-benzyl-7-hydroxy-2-[(5-methylfuran-2-yl)methyl]spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione?
The InChIKey is FUHQKPXLRFJYLG-MJGOQNOKSA-N. The full InChI is InChI=1S/C22H25N3O4/c1-15-7-8-18(29-15)12-24-20(27)19-9-17(26)11-25(19)22(21(24)28)13-23(14-22)10-16-5-3-2-4-6-16/h2-8,17,19,26H,9-14H2,1H3/t17-,19+/m1/s1.
What are the key properties of (7R,8aS)-1'-benzyl-7-hydroxy-2-[(5-methylfuran-2-yl)methyl]spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione?
(7R,8aS)-1'-benzyl-7-hydroxy-2-[(5-methylfuran-2-yl)methyl]spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione has a molecular weight of 395.46 g/mol, XLogP of 1.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8aS)-1'-benzyl-7-hydroxy-2-[(5-methylfuran-2-yl)methyl]spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione is sourced from PubChem (CID 100615459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).