1'-(furan-3-ylmethyl)-7-hydroxy-2-(pyridin-3-ylmethyl)spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione

C20H22N4O4 — CID 162792601

IUPAC1'-(furan-3-ylmethyl)-7-hydroxy-2-(pyridin-3-ylmethyl)spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione
SMILESO=C1C2CC(O)CN2C2(CN(Cc3ccoc3)C2)C(=O)N1Cc1cccnc1
InChIInChI=1S/C20H22N4O4/c25-16-6-17-18(26)23(9-14-2-1-4-21-7-14)19(27)20(24(17)10-16)12-22(13-20)8-15-3-5-28-11-15/h1-5,7,11,16-17,25H,6,8-10,12-13H2
InChIKeyMXMCXXBCXGWUJG-UHFFFAOYSA-N
MW382.42 g/mol
LogP0.23
Rot. Bonds4

About 1'-(furan-3-ylmethyl)-7-hydroxy-2-(pyridin-3-ylmethyl)spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione

1'-(furan-3-ylmethyl)-7-hydroxy-2-(pyridin-3-ylmethyl)spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione (PubChem CID 162792601) has the molecular formula C20H22N4O4 and a molecular weight of 382.42 g/mol. Its IUPAC name is 1'-(furan-3-ylmethyl)-7-hydroxy-2-(pyridin-3-ylmethyl)spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione.

Molecular Properties

Compound Name1'-(furan-3-ylmethyl)-7-hydroxy-2-(pyridin-3-ylmethyl)spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione
PubChem CID162792601
Molecular FormulaC20H22N4O4
Molecular Weight382.42 g/mol
Exact Mass382.16
IUPAC Name1'-(furan-3-ylmethyl)-7-hydroxy-2-(pyridin-3-ylmethyl)spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione
SMILESO=C1C2CC(O)CN2C2(CN(Cc3ccoc3)C2)C(=O)N1Cc1cccnc1
InChIInChI=1S/C20H22N4O4/c25-16-6-17-18(26)23(9-14-2-1-4-21-7-14)19(27)20(24(17)10-16)12-22(13-20)8-15-3-5-28-11-15/h1-5,7,11,16-17,25H,6,8-10,12-13H2
InChIKeyMXMCXXBCXGWUJG-UHFFFAOYSA-N
XLogP0.23
TPSA90.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-hydroxy-1'-(2-methylpropyl)-2-(pyridin-3-ylmethyl)spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione
CID 163037565
methyl 2-[(7R,8aS)-1'-(furan-3-ylmethyl)-7-hydroxy-1,3-dioxospiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]acetate
CID 100611557
(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
(7R,8aS)-2-benzyl-7-hydroxy-1'-(pyridin-2-ylmethyl)spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione
CID 100609715
(7R,8aS)-2-benzyl-7-hydroxy-1'-(2-methylpropyl)spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione
CID 100611164
1'-benzyl-7-hydroxy-2-methylspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione
CID 163026688
8-(furan-3-ylmethyl)-1-methyl-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26231515
(7R,8aS)-7-hydroxy-1'-[(3-methoxyphenyl)methyl]-2-[(5-methylfuran-2-yl)methyl]spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione
CID 100633622
1'-[(3,4-difluorophenyl)methyl]-2-[(2-fluorophenyl)methyl]-7-hydroxyspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione
CID 163069361
(7R,8aS)-2-[(2-fluorophenyl)methyl]-7-hydroxy-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione
CID 100613039
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
(3aS,6aR)-2-(furan-3-ylmethyl)-5-(pyridin-3-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 124813138

Frequently Asked Questions

What is the IUPAC name of 1'-(furan-3-ylmethyl)-7-hydroxy-2-(pyridin-3-ylmethyl)spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione?
The IUPAC name of 1'-(furan-3-ylmethyl)-7-hydroxy-2-(pyridin-3-ylmethyl)spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione (CID 162792601) is 1'-(furan-3-ylmethyl)-7-hydroxy-2-(pyridin-3-ylmethyl)spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione.
What is the SMILES notation for 1'-(furan-3-ylmethyl)-7-hydroxy-2-(pyridin-3-ylmethyl)spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione?
The canonical SMILES for 1'-(furan-3-ylmethyl)-7-hydroxy-2-(pyridin-3-ylmethyl)spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione is O=C1C2CC(O)CN2C2(CN(Cc3ccoc3)C2)C(=O)N1Cc1cccnc1.
What is the InChIKey of 1'-(furan-3-ylmethyl)-7-hydroxy-2-(pyridin-3-ylmethyl)spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione?
The InChIKey is MXMCXXBCXGWUJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4/c25-16-6-17-18(26)23(9-14-2-1-4-21-7-14)19(27)20(24(17)10-16)12-22(13-20)8-15-3-5-28-11-15/h1-5,7,11,16-17,25H,6,8-10,12-13H2.
What are the key properties of 1'-(furan-3-ylmethyl)-7-hydroxy-2-(pyridin-3-ylmethyl)spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione?
1'-(furan-3-ylmethyl)-7-hydroxy-2-(pyridin-3-ylmethyl)spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione has a molecular weight of 382.42 g/mol, XLogP of 0.23, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(furan-3-ylmethyl)-7-hydroxy-2-(pyridin-3-ylmethyl)spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione is sourced from PubChem (CID 162792601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).