methyl 2-[7-hydroxy-1'-[(4-methoxyphenyl)methyl]-1,3-dioxospiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]acetate

C20H25N3O6 — CID 162911964

IUPACmethyl 2-[7-hydroxy-1'-[(4-methoxyphenyl)methyl]-1,3-dioxospiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]acetate
SMILESCOC(=O)CN1C(=O)C2CC(O)CN2C2(CN(Cc3ccc(OC)cc3)C2)C1=O
InChIInChI=1S/C20H25N3O6/c1-28-15-5-3-13(4-6-15)8-21-11-20(12-21)19(27)22(10-17(25)29-2)18(26)16-7-14(24)9-23(16)20/h3-6,14,16,24H,7-12H2,1-2H3
InChIKeyBDUHRAXHKJLENK-UHFFFAOYSA-N
MW403.44 g/mol
LogP-0.77
Rot. Bonds5

About methyl 2-[7-hydroxy-1'-[(4-methoxyphenyl)methyl]-1,3-dioxospiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]acetate

methyl 2-[7-hydroxy-1'-[(4-methoxyphenyl)methyl]-1,3-dioxospiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]acetate (PubChem CID 162911964) has the molecular formula C20H25N3O6 and a molecular weight of 403.44 g/mol. Its IUPAC name is methyl 2-[7-hydroxy-1'-[(4-methoxyphenyl)methyl]-1,3-dioxospiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[7-hydroxy-1'-[(4-methoxyphenyl)methyl]-1,3-dioxospiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]acetate
PubChem CID162911964
Molecular FormulaC20H25N3O6
Molecular Weight403.44 g/mol
Exact Mass403.17
IUPAC Namemethyl 2-[7-hydroxy-1'-[(4-methoxyphenyl)methyl]-1,3-dioxospiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]acetate
SMILESCOC(=O)CN1C(=O)C2CC(O)CN2C2(CN(Cc3ccc(OC)cc3)C2)C1=O
InChIInChI=1S/C20H25N3O6/c1-28-15-5-3-13(4-6-15)8-21-11-20(12-21)19(27)22(10-17(25)29-2)18(26)16-7-14(24)9-23(16)20/h3-6,14,16,24H,7-12H2,1-2H3
InChIKeyBDUHRAXHKJLENK-UHFFFAOYSA-N
XLogP-0.77
TPSA99.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 5-0.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 2-[7-hydroxy-1'-[(4-methoxyphenyl)methyl]-1,3-dioxospiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[7-hydroxy-1'-[(4-methoxyphenyl)methyl]-1,3-dioxospiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]acetate?
The IUPAC name of methyl 2-[7-hydroxy-1'-[(4-methoxyphenyl)methyl]-1,3-dioxospiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]acetate (CID 162911964) is methyl 2-[7-hydroxy-1'-[(4-methoxyphenyl)methyl]-1,3-dioxospiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]acetate.
What is the SMILES notation for methyl 2-[7-hydroxy-1'-[(4-methoxyphenyl)methyl]-1,3-dioxospiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]acetate?
The canonical SMILES for methyl 2-[7-hydroxy-1'-[(4-methoxyphenyl)methyl]-1,3-dioxospiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]acetate is COC(=O)CN1C(=O)C2CC(O)CN2C2(CN(Cc3ccc(OC)cc3)C2)C1=O.
What is the InChIKey of methyl 2-[7-hydroxy-1'-[(4-methoxyphenyl)methyl]-1,3-dioxospiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]acetate?
The InChIKey is BDUHRAXHKJLENK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O6/c1-28-15-5-3-13(4-6-15)8-21-11-20(12-21)19(27)22(10-17(25)29-2)18(26)16-7-14(24)9-23(16)20/h3-6,14,16,24H,7-12H2,1-2H3.
What are the key properties of methyl 2-[7-hydroxy-1'-[(4-methoxyphenyl)methyl]-1,3-dioxospiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]acetate?
methyl 2-[7-hydroxy-1'-[(4-methoxyphenyl)methyl]-1,3-dioxospiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]acetate has a molecular weight of 403.44 g/mol, XLogP of -0.77, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[7-hydroxy-1'-[(4-methoxyphenyl)methyl]-1,3-dioxospiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]acetate is sourced from PubChem (CID 162911964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).