4-amino-5-(7-amino-1,1-dihydroxy-3-oxoisoindol-2-yl)-3,3,4-trihydroxypiperidine-2,6-dione

C13H14N4O8 — CID 91055507

About 4-amino-5-(7-amino-1,1-dihydroxy-3-oxoisoindol-2-yl)-3,3,4-trihydroxypiperidine-2,6-dione

4-amino-5-(7-amino-1,1-dihydroxy-3-oxoisoindol-2-yl)-3,3,4-trihydroxypiperidine-2,6-dione (PubChem CID 91055507) has the molecular formula C13H14N4O8 and a molecular weight of 354.28 g/mol. Its IUPAC name is 4-amino-5-(7-amino-1,1-dihydroxy-3-oxoisoindol-2-yl)-3,3,4-trihydroxypiperidine-2,6-dione.

Molecular Properties

• Compound Name: 4-amino-5-(7-amino-1,1-dihydroxy-3-oxoisoindol-2-yl)-3,3,4-trihydroxypiperidine-2,6-dione
• PubChem CID: 91055507
• Molecular Formula: C13H14N4O8
• Molecular Weight: 354.28 g/mol
• Exact Mass: 354.08
• IUPAC Name: 4-amino-5-(7-amino-1,1-dihydroxy-3-oxoisoindol-2-yl)-3,3,4-trihydroxypiperidine-2,6-dione
• SMILES: Nc1cccc2c1C(O)(O)N(C1C(=O)NC(=O)C(O)(O)C1(N)O)C2=O
• InChI: InChI=1S/C13H14N4O8/c14-5-3-1-2-4-6(5)13(24,25)17(9(4)19)7-8(18)16-10(20)12(22,23)11(7,15)21/h1-3,7,21-25H,14-15H2,(H,16,18,20)
• InChIKey: WZDKNRZVGOQZGX-UHFFFAOYSA-N
• XLogP: -4.83
• TPSA: 219.67 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 1
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	354.28
LogP ≤ 5	-4.83
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

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-5-(7-amino-1,1-dihydroxy-3-oxoisoindol-2-yl)-3,3,4-trihydroxypiperidine-2,6-dione?

The IUPAC name of 4-amino-5-(7-amino-1,1-dihydroxy-3-oxoisoindol-2-yl)-3,3,4-trihydroxypiperidine-2,6-dione (CID 91055507) is 4-amino-5-(7-amino-1,1-dihydroxy-3-oxoisoindol-2-yl)-3,3,4-trihydroxypiperidine-2,6-dione.

What is the SMILES notation for 4-amino-5-(7-amino-1,1-dihydroxy-3-oxoisoindol-2-yl)-3,3,4-trihydroxypiperidine-2,6-dione?

The canonical SMILES for 4-amino-5-(7-amino-1,1-dihydroxy-3-oxoisoindol-2-yl)-3,3,4-trihydroxypiperidine-2,6-dione is Nc1cccc2c1C(O)(O)N(C1C(=O)NC(=O)C(O)(O)C1(N)O)C2=O.

What is the InChIKey of 4-amino-5-(7-amino-1,1-dihydroxy-3-oxoisoindol-2-yl)-3,3,4-trihydroxypiperidine-2,6-dione?

The InChIKey is WZDKNRZVGOQZGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O8/c14-5-3-1-2-4-6(5)13(24,25)17(9(4)19)7-8(18)16-10(20)12(22,23)11(7,15)21/h1-3,7,21-25H,14-15H2,(H,16,18,20).

What are the key properties of 4-amino-5-(7-amino-1,1-dihydroxy-3-oxoisoindol-2-yl)-3,3,4-trihydroxypiperidine-2,6-dione?

4-amino-5-(7-amino-1,1-dihydroxy-3-oxoisoindol-2-yl)-3,3,4-trihydroxypiperidine-2,6-dione has a molecular weight of 354.28 g/mol, XLogP of -4.83, 1 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-(7-amino-1,1-dihydroxy-3-oxoisoindol-2-yl)-3,3,4-trihydroxypiperidine-2,6-dione is sourced from PubChem (CID 91055507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).