2'-[(4-aminophenyl)methyl]spiro[pyrrolidine-3,4'-pyrrolo[1,2-a]pyrazine]-1',2,3',5-tetrone

C17H14N4O4 — CID 10712033

IUPAC2'-[(4-aminophenyl)methyl]spiro[pyrrolidine-3,4'-pyrrolo[1,2-a]pyrazine]-1',2,3',5-tetrone
SMILESNc1ccc(CN2C(=O)c3cccn3C3(CC(=O)NC3=O)C2=O)cc1
InChIInChI=1S/C17H14N4O4/c18-11-5-3-10(4-6-11)9-20-14(23)12-2-1-7-21(12)17(16(20)25)8-13(22)19-15(17)24/h1-7H,8-9,18H2,(H,19,22,24)
InChIKeyNHQRRKJEDMETSE-UHFFFAOYSA-N
MW338.32 g/mol
LogP-0.01
Rot. Bonds2

About 2'-[(4-aminophenyl)methyl]spiro[pyrrolidine-3,4'-pyrrolo[1,2-a]pyrazine]-1',2,3',5-tetrone

2'-[(4-aminophenyl)methyl]spiro[pyrrolidine-3,4'-pyrrolo[1,2-a]pyrazine]-1',2,3',5-tetrone (PubChem CID 10712033) has the molecular formula C17H14N4O4 and a molecular weight of 338.32 g/mol. Its IUPAC name is 2'-[(4-aminophenyl)methyl]spiro[pyrrolidine-3,4'-pyrrolo[1,2-a]pyrazine]-1',2,3',5-tetrone.

Molecular Properties

Compound Name2'-[(4-aminophenyl)methyl]spiro[pyrrolidine-3,4'-pyrrolo[1,2-a]pyrazine]-1',2,3',5-tetrone
PubChem CID10712033
Molecular FormulaC17H14N4O4
Molecular Weight338.32 g/mol
Exact Mass338.10
IUPAC Name2'-[(4-aminophenyl)methyl]spiro[pyrrolidine-3,4'-pyrrolo[1,2-a]pyrazine]-1',2,3',5-tetrone
SMILESNc1ccc(CN2C(=O)c3cccn3C3(CC(=O)NC3=O)C2=O)cc1
InChIInChI=1S/C17H14N4O4/c18-11-5-3-10(4-6-11)9-20-14(23)12-2-1-7-21(12)17(16(20)25)8-13(22)19-15(17)24/h1-7H,8-9,18H2,(H,19,22,24)
InChIKeyNHQRRKJEDMETSE-UHFFFAOYSA-N
XLogP-0.01
TPSA114.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2'-[(4-aminophenyl)methyl]spiro[pyrrolidine-3,4'-pyrrolo[1,2-a]pyrazine]-1',2,3',5-tetrone?
The IUPAC name of 2'-[(4-aminophenyl)methyl]spiro[pyrrolidine-3,4'-pyrrolo[1,2-a]pyrazine]-1',2,3',5-tetrone (CID 10712033) is 2'-[(4-aminophenyl)methyl]spiro[pyrrolidine-3,4'-pyrrolo[1,2-a]pyrazine]-1',2,3',5-tetrone.
What is the SMILES notation for 2'-[(4-aminophenyl)methyl]spiro[pyrrolidine-3,4'-pyrrolo[1,2-a]pyrazine]-1',2,3',5-tetrone?
The canonical SMILES for 2'-[(4-aminophenyl)methyl]spiro[pyrrolidine-3,4'-pyrrolo[1,2-a]pyrazine]-1',2,3',5-tetrone is Nc1ccc(CN2C(=O)c3cccn3C3(CC(=O)NC3=O)C2=O)cc1.
What is the InChIKey of 2'-[(4-aminophenyl)methyl]spiro[pyrrolidine-3,4'-pyrrolo[1,2-a]pyrazine]-1',2,3',5-tetrone?
The InChIKey is NHQRRKJEDMETSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O4/c18-11-5-3-10(4-6-11)9-20-14(23)12-2-1-7-21(12)17(16(20)25)8-13(22)19-15(17)24/h1-7H,8-9,18H2,(H,19,22,24).
What are the key properties of 2'-[(4-aminophenyl)methyl]spiro[pyrrolidine-3,4'-pyrrolo[1,2-a]pyrazine]-1',2,3',5-tetrone?
2'-[(4-aminophenyl)methyl]spiro[pyrrolidine-3,4'-pyrrolo[1,2-a]pyrazine]-1',2,3',5-tetrone has a molecular weight of 338.32 g/mol, XLogP of -0.01, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-[(4-aminophenyl)methyl]spiro[pyrrolidine-3,4'-pyrrolo[1,2-a]pyrazine]-1',2,3',5-tetrone is sourced from PubChem (CID 10712033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).