2-butyl-7-hydroxy-1'-(1H-imidazol-5-ylmethyl)spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione

C17H25N5O3 — CID 162792654

IUPAC2-butyl-7-hydroxy-1'-(1H-imidazol-5-ylmethyl)spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione
SMILESCCCCN1C(=O)C2CC(O)CN2C2(CN(Cc3cnc[nH]3)C2)C1=O
InChIInChI=1S/C17H25N5O3/c1-2-3-4-21-15(24)14-5-13(23)8-22(14)17(16(21)25)9-20(10-17)7-12-6-18-11-19-12/h6,11,13-14,23H,2-5,7-10H2,1H3,(H,18,19)
InChIKeyITKKHRZDZLNLLM-UHFFFAOYSA-N
MW347.42 g/mol
LogP-0.43
Rot. Bonds5

About 2-butyl-7-hydroxy-1'-(1H-imidazol-5-ylmethyl)spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione

2-butyl-7-hydroxy-1'-(1H-imidazol-5-ylmethyl)spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione (PubChem CID 162792654) has the molecular formula C17H25N5O3 and a molecular weight of 347.42 g/mol. Its IUPAC name is 2-butyl-7-hydroxy-1'-(1H-imidazol-5-ylmethyl)spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione.

Molecular Properties

Compound Name2-butyl-7-hydroxy-1'-(1H-imidazol-5-ylmethyl)spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione
PubChem CID162792654
Molecular FormulaC17H25N5O3
Molecular Weight347.42 g/mol
Exact Mass347.20
IUPAC Name2-butyl-7-hydroxy-1'-(1H-imidazol-5-ylmethyl)spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione
SMILESCCCCN1C(=O)C2CC(O)CN2C2(CN(Cc3cnc[nH]3)C2)C1=O
InChIInChI=1S/C17H25N5O3/c1-2-3-4-21-15(24)14-5-13(23)8-22(14)17(16(21)25)9-20(10-17)7-12-6-18-11-19-12/h6,11,13-14,23H,2-5,7-10H2,1H3,(H,18,19)
InChIKeyITKKHRZDZLNLLM-UHFFFAOYSA-N
XLogP-0.43
TPSA92.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 5-0.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-7-hydroxy-1'-(1H-imidazol-5-ylmethyl)spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione?
The IUPAC name of 2-butyl-7-hydroxy-1'-(1H-imidazol-5-ylmethyl)spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione (CID 162792654) is 2-butyl-7-hydroxy-1'-(1H-imidazol-5-ylmethyl)spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione.
What is the SMILES notation for 2-butyl-7-hydroxy-1'-(1H-imidazol-5-ylmethyl)spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione?
The canonical SMILES for 2-butyl-7-hydroxy-1'-(1H-imidazol-5-ylmethyl)spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione is CCCCN1C(=O)C2CC(O)CN2C2(CN(Cc3cnc[nH]3)C2)C1=O.
What is the InChIKey of 2-butyl-7-hydroxy-1'-(1H-imidazol-5-ylmethyl)spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione?
The InChIKey is ITKKHRZDZLNLLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O3/c1-2-3-4-21-15(24)14-5-13(23)8-22(14)17(16(21)25)9-20(10-17)7-12-6-18-11-19-12/h6,11,13-14,23H,2-5,7-10H2,1H3,(H,18,19).
What are the key properties of 2-butyl-7-hydroxy-1'-(1H-imidazol-5-ylmethyl)spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione?
2-butyl-7-hydroxy-1'-(1H-imidazol-5-ylmethyl)spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione has a molecular weight of 347.42 g/mol, XLogP of -0.43, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-7-hydroxy-1'-(1H-imidazol-5-ylmethyl)spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione is sourced from PubChem (CID 162792654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).