1'-aminospiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone

C12H9N3O4 — CID 67592363

IUPAC1'-aminospiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone
SMILESNN1C(=O)CC2(C(=O)NC(=O)c3ccccc32)C1=O
InChIInChI=1S/C12H9N3O4/c13-15-8(16)5-12(11(15)19)7-4-2-1-3-6(7)9(17)14-10(12)18/h1-4H,5,13H2,(H,14,17,18)
InChIKeyPDRRTPYKUUHAJU-UHFFFAOYSA-N
MW259.22 g/mol
LogP-1.17
Rot. Bonds

About 1'-aminospiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone

1'-aminospiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone (PubChem CID 67592363) has the molecular formula C12H9N3O4 and a molecular weight of 259.22 g/mol. Its IUPAC name is 1'-aminospiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone.

Molecular Properties

Compound Name1'-aminospiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone
PubChem CID67592363
Molecular FormulaC12H9N3O4
Molecular Weight259.22 g/mol
Exact Mass259.06
IUPAC Name1'-aminospiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone
SMILESNN1C(=O)CC2(C(=O)NC(=O)c3ccccc32)C1=O
InChIInChI=1S/C12H9N3O4/c13-15-8(16)5-12(11(15)19)7-4-2-1-3-6(7)9(17)14-10(12)18/h1-4H,5,13H2,(H,14,17,18)
InChIKeyPDRRTPYKUUHAJU-UHFFFAOYSA-N
XLogP-1.17
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.22
LogP ≤ 5-1.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1'-aminospiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone?
The IUPAC name of 1'-aminospiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone (CID 67592363) is 1'-aminospiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone.
What is the SMILES notation for 1'-aminospiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone?
The canonical SMILES for 1'-aminospiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone is NN1C(=O)CC2(C(=O)NC(=O)c3ccccc32)C1=O.
What is the InChIKey of 1'-aminospiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone?
The InChIKey is PDRRTPYKUUHAJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O4/c13-15-8(16)5-12(11(15)19)7-4-2-1-3-6(7)9(17)14-10(12)18/h1-4H,5,13H2,(H,14,17,18).
What are the key properties of 1'-aminospiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone?
1'-aminospiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone has a molecular weight of 259.22 g/mol, XLogP of -1.17, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-aminospiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone is sourced from PubChem (CID 67592363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).