3-hydroxy-3-[4,5,6-trihydroxy-7-[[2-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C25H28N4O8 — CID 145070510

About 3-hydroxy-3-[4,5,6-trihydroxy-7-[[2-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-hydroxy-3-[4,5,6-trihydroxy-7-[[2-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 145070510) has the molecular formula C25H28N4O8 and a molecular weight of 512.52 g/mol. Its IUPAC name is 3-hydroxy-3-[4,5,6-trihydroxy-7-[[2-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-hydroxy-3-[4,5,6-trihydroxy-7-[[2-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 145070510
• Molecular Formula: C25H28N4O8
• Molecular Weight: 512.52 g/mol
• Exact Mass: 512.19
• IUPAC Name: 3-hydroxy-3-[4,5,6-trihydroxy-7-[[2-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(O)(N2Cc3c(NCc4ccccc4CN4CCOCC4)c(O)c(O)c(O)c3C2=O)C(=O)N1
• InChI: InChI=1S/C25H28N4O8/c30-17-5-6-25(36,24(35)27-17)29-13-16-18(23(29)34)20(31)22(33)21(32)19(16)26-11-14-3-1-2-4-15(14)12-28-7-9-37-10-8-28/h1-4,26,31-33,36H,5-13H2,(H,27,30,35)
• InChIKey: YFFANYMMLVMXAR-UHFFFAOYSA-N
• XLogP: 0.33
• TPSA: 171.90 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.52
LogP ≤ 5	0.33
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-[4,5,6-trihydroxy-7-[[2-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-hydroxy-3-[4,5,6-trihydroxy-7-[[2-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 145070510) is 3-hydroxy-3-[4,5,6-trihydroxy-7-[[2-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-hydroxy-3-[4,5,6-trihydroxy-7-[[2-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-hydroxy-3-[4,5,6-trihydroxy-7-[[2-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(O)(N2Cc3c(NCc4ccccc4CN4CCOCC4)c(O)c(O)c(O)c3C2=O)C(=O)N1.

What is the InChIKey of 3-hydroxy-3-[4,5,6-trihydroxy-7-[[2-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is YFFANYMMLVMXAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O8/c30-17-5-6-25(36,24(35)27-17)29-13-16-18(23(29)34)20(31)22(33)21(32)19(16)26-11-14-3-1-2-4-15(14)12-28-7-9-37-10-8-28/h1-4,26,31-33,36H,5-13H2,(H,27,30,35).

What are the key properties of 3-hydroxy-3-[4,5,6-trihydroxy-7-[[2-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-hydroxy-3-[4,5,6-trihydroxy-7-[[2-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 512.52 g/mol, XLogP of 0.33, 6 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hydroxy-3-[4,5,6-trihydroxy-7-[[2-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 145070510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).