4-amino-2-(5,5-diamino-4,4-dihydroxy-2-oxopiperidin-3-yl)isoindole-1,3-dione

C13H15N5O5 — CID 123438614

About 4-amino-2-(5,5-diamino-4,4-dihydroxy-2-oxopiperidin-3-yl)isoindole-1,3-dione

4-amino-2-(5,5-diamino-4,4-dihydroxy-2-oxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 123438614) has the molecular formula C13H15N5O5 and a molecular weight of 321.29 g/mol. Its IUPAC name is 4-amino-2-(5,5-diamino-4,4-dihydroxy-2-oxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-amino-2-(5,5-diamino-4,4-dihydroxy-2-oxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 123438614
• Molecular Formula: C13H15N5O5
• Molecular Weight: 321.29 g/mol
• Exact Mass: 321.11
• IUPAC Name: 4-amino-2-(5,5-diamino-4,4-dihydroxy-2-oxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: Nc1cccc2c1C(=O)N(C1C(=O)NCC(N)(N)C1(O)O)C2=O
• InChI: InChI=1S/C13H15N5O5/c14-6-3-1-2-5-7(6)11(21)18(10(5)20)8-9(19)17-4-12(15,16)13(8,22)23/h1-3,8,22-23H,4,14-16H2,(H,17,19)
• InChIKey: HYXOQSILPSGHII-UHFFFAOYSA-N
• XLogP: -3.34
• TPSA: 185.00 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 1
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	321.29
LogP ≤ 5	-3.34
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(5,5-diamino-4,4-dihydroxy-2-oxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 4-amino-2-(5,5-diamino-4,4-dihydroxy-2-oxopiperidin-3-yl)isoindole-1,3-dione (CID 123438614) is 4-amino-2-(5,5-diamino-4,4-dihydroxy-2-oxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 4-amino-2-(5,5-diamino-4,4-dihydroxy-2-oxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 4-amino-2-(5,5-diamino-4,4-dihydroxy-2-oxopiperidin-3-yl)isoindole-1,3-dione is Nc1cccc2c1C(=O)N(C1C(=O)NCC(N)(N)C1(O)O)C2=O.

What is the InChIKey of 4-amino-2-(5,5-diamino-4,4-dihydroxy-2-oxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is HYXOQSILPSGHII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O5/c14-6-3-1-2-5-7(6)11(21)18(10(5)20)8-9(19)17-4-12(15,16)13(8,22)23/h1-3,8,22-23H,4,14-16H2,(H,17,19).

What are the key properties of 4-amino-2-(5,5-diamino-4,4-dihydroxy-2-oxopiperidin-3-yl)isoindole-1,3-dione?

4-amino-2-(5,5-diamino-4,4-dihydroxy-2-oxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 321.29 g/mol, XLogP of -3.34, 1 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-2-(5,5-diamino-4,4-dihydroxy-2-oxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 123438614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).