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

C25H28N4O16 — CID 145070268

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

3,3,4,4,5-pentahydroxy-5-[4,5,6-trihydroxy-3-oxo-7-[[2,3,4,5-tetrahydroxy-6-(morpholin-4-ylmethyl)phenyl]methylamino]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 145070268) has the molecular formula C25H28N4O16 and a molecular weight of 640.51 g/mol. Its IUPAC name is 3,3,4,4,5-pentahydroxy-5-[4,5,6-trihydroxy-3-oxo-7-[[2,3,4,5-tetrahydroxy-6-(morpholin-4-ylmethyl)phenyl]methylamino]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3,3,4,4,5-pentahydroxy-5-[4,5,6-trihydroxy-3-oxo-7-[[2,3,4,5-tetrahydroxy-6-(morpholin-4-ylmethyl)phenyl]methylamino]-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 145070268
• Molecular Formula: C25H28N4O16
• Molecular Weight: 640.51 g/mol
• Exact Mass: 640.15
• IUPAC Name: 3,3,4,4,5-pentahydroxy-5-[4,5,6-trihydroxy-3-oxo-7-[[2,3,4,5-tetrahydroxy-6-(morpholin-4-ylmethyl)phenyl]methylamino]-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1c2c(O)c(O)c(O)c(NCc3c(O)c(O)c(O)c(O)c3CN3CCOCC3)c2CN1C1(O)C(=O)NC(=O)C(O)(O)C1(O)O
• InChI: InChI=1S/C25H28N4O16/c30-13-8(9(14(31)18(35)17(13)34)6-28-1-3-45-4-2-28)5-26-12-10-7-29(20(37)11(10)15(32)19(36)16(12)33)23(40)21(38)27-22(39)24(41,42)25(23,43)44/h26,30-36,40-44H,1-7H2,(H,27,38,39)
• InChIKey: WAOPPWAOEBZEBI-UHFFFAOYSA-N
• XLogP: -4.27
• TPSA: 333.74 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 18
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	640.51
LogP ≤ 5	-4.27
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3,3,4,4,5-pentahydroxy-5-[4,5,6-trihydroxy-3-oxo-7-[[2,3,4,5-tetrahydroxy-6-(morpholin-4-ylmethyl)phenyl]methylamino]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 145070268) is 3,3,4,4,5-pentahydroxy-5-[4,5,6-trihydroxy-3-oxo-7-[[2,3,4,5-tetrahydroxy-6-(morpholin-4-ylmethyl)phenyl]methylamino]-1H-isoindol-2-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3,3,4,4,5-pentahydroxy-5-[4,5,6-trihydroxy-3-oxo-7-[[2,3,4,5-tetrahydroxy-6-(morpholin-4-ylmethyl)phenyl]methylamino]-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1c2c(O)c(O)c(O)c(NCc3c(O)c(O)c(O)c(O)c3CN3CCOCC3)c2CN1C1(O)C(=O)NC(=O)C(O)(O)C1(O)O.

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

The InChIKey is WAOPPWAOEBZEBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O16/c30-13-8(9(14(31)18(35)17(13)34)6-28-1-3-45-4-2-28)5-26-12-10-7-29(20(37)11(10)15(32)19(36)16(12)33)23(40)21(38)27-22(39)24(41,42)25(23,43)44/h26,30-36,40-44H,1-7H2,(H,27,38,39).

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

3,3,4,4,5-pentahydroxy-5-[4,5,6-trihydroxy-3-oxo-7-[[2,3,4,5-tetrahydroxy-6-(morpholin-4-ylmethyl)phenyl]methylamino]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 640.51 g/mol, XLogP of -4.27, 6 rotatable bonds, 14 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3,4,4,5-pentahydroxy-5-[4,5,6-trihydroxy-3-oxo-7-[[2,3,4,5-tetrahydroxy-6-(morpholin-4-ylmethyl)phenyl]methylamino]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 145070268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).