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

C20H23N3O5 — CID 100615775

IUPAC(7R,8aS)-1'-(furan-3-ylmethyl)-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(Cc4ccoc4)C3)C2=O)o1
InChIInChI=1S/C20H23N3O5/c1-13-2-3-16(28-13)9-22-18(25)17-6-15(24)8-23(17)20(19(22)26)11-21(12-20)7-14-4-5-27-10-14/h2-5,10,15,17,24H,6-9,11-12H2,1H3/t15-,17+/m1/s1
InChIKeyKJYVEAMDTBFFAE-WBVHZDCISA-N
MW385.42 g/mol
LogP0.74
Rot. Bonds4

About (7R,8aS)-1'-(furan-3-ylmethyl)-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'-(furan-3-ylmethyl)-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 100615775) has the molecular formula C20H23N3O5 and a molecular weight of 385.42 g/mol. Its IUPAC name is (7R,8aS)-1'-(furan-3-ylmethyl)-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'-(furan-3-ylmethyl)-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 CID100615775
Molecular FormulaC20H23N3O5
Molecular Weight385.42 g/mol
Exact Mass385.16
IUPAC Name(7R,8aS)-1'-(furan-3-ylmethyl)-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(Cc4ccoc4)C3)C2=O)o1
InChIInChI=1S/C20H23N3O5/c1-13-2-3-16(28-13)9-22-18(25)17-6-15(24)8-23(17)20(19(22)26)11-21(12-20)7-14-4-5-27-10-14/h2-5,10,15,17,24H,6-9,11-12H2,1H3/t15-,17+/m1/s1
InChIKeyKJYVEAMDTBFFAE-WBVHZDCISA-N
XLogP0.74
TPSA90.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (7R,8aS)-1'-(furan-3-ylmethyl)-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'-(furan-3-ylmethyl)-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'-(furan-3-ylmethyl)-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 100615775) is (7R,8aS)-1'-(furan-3-ylmethyl)-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'-(furan-3-ylmethyl)-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'-(furan-3-ylmethyl)-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(Cc4ccoc4)C3)C2=O)o1.
What is the InChIKey of (7R,8aS)-1'-(furan-3-ylmethyl)-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 KJYVEAMDTBFFAE-WBVHZDCISA-N. The full InChI is InChI=1S/C20H23N3O5/c1-13-2-3-16(28-13)9-22-18(25)17-6-15(24)8-23(17)20(19(22)26)11-21(12-20)7-14-4-5-27-10-14/h2-5,10,15,17,24H,6-9,11-12H2,1H3/t15-,17+/m1/s1.
What are the key properties of (7R,8aS)-1'-(furan-3-ylmethyl)-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'-(furan-3-ylmethyl)-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 385.42 g/mol, XLogP of 0.74, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8aS)-1'-(furan-3-ylmethyl)-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 100615775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).