ethane;3-[7-[[2-fluoro-3,5,6-trihydroxy-4-(morpholin-4-ylmethyl)phenyl]methylamino]-4,5,6-trihydroxy-3-oxo-1H-isoindol-2-yl]-3-hydroxypiperidine-2,6-dione

C29H39FN4O11 — CID 145070822

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

ethane;3-[7-[[2-fluoro-3,5,6-trihydroxy-4-(morpholin-4-ylmethyl)phenyl]methylamino]-4,5,6-trihydroxy-3-oxo-1H-isoindol-2-yl]-3-hydroxypiperidine-2,6-dione (PubChem CID 145070822) has the molecular formula C29H39FN4O11 and a molecular weight of 638.65 g/mol. Its IUPAC name is ethane;3-[7-[[2-fluoro-3,5,6-trihydroxy-4-(morpholin-4-ylmethyl)phenyl]methylamino]-4,5,6-trihydroxy-3-oxo-1H-isoindol-2-yl]-3-hydroxypiperidine-2,6-dione.

Molecular Properties

• Compound Name: ethane;3-[7-[[2-fluoro-3,5,6-trihydroxy-4-(morpholin-4-ylmethyl)phenyl]methylamino]-4,5,6-trihydroxy-3-oxo-1H-isoindol-2-yl]-3-hydroxypiperidine-2,6-dione
• PubChem CID: 145070822
• Molecular Formula: C29H39FN4O11
• Molecular Weight: 638.65 g/mol
• Exact Mass: 638.26
• IUPAC Name: ethane;3-[7-[[2-fluoro-3,5,6-trihydroxy-4-(morpholin-4-ylmethyl)phenyl]methylamino]-4,5,6-trihydroxy-3-oxo-1H-isoindol-2-yl]-3-hydroxypiperidine-2,6-dione
• SMILES: CC.CC.O=C1CCC(O)(N2Cc3c(NCc4c(O)c(O)c(CN5CCOCC5)c(O)c4F)c(O)c(O)c(O)c3C2=O)C(=O)N1
• InChI: InChI=1S/C25H27FN4O11.2C2H6/c26-15-10(18(33)19(34)12(17(15)32)8-29-3-5-41-6-4-29)7-27-16-11-9-30(25(40)2-1-13(31)28-24(25)39)23(38)14(11)20(35)22(37)21(16)36;2*1-2/h27,32-37,40H,1-9H2,(H,28,31,39);2*1-2H3
• InChIKey: WUBHRUDBOVJPPC-UHFFFAOYSA-N
• XLogP: 1.64
• TPSA: 232.59 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	638.65
LogP ≤ 5	1.64
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

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': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethane;3-[7-[[2-fluoro-3,5,6-trihydroxy-4-(morpholin-4-ylmethyl)phenyl]methylamino]-4,5,6-trihydroxy-3-oxo-1H-isoindol-2-yl]-3-hydroxypiperidine-2,6-dione (CID 145070822) is ethane;3-[7-[[2-fluoro-3,5,6-trihydroxy-4-(morpholin-4-ylmethyl)phenyl]methylamino]-4,5,6-trihydroxy-3-oxo-1H-isoindol-2-yl]-3-hydroxypiperidine-2,6-dione.

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

The canonical SMILES for ethane;3-[7-[[2-fluoro-3,5,6-trihydroxy-4-(morpholin-4-ylmethyl)phenyl]methylamino]-4,5,6-trihydroxy-3-oxo-1H-isoindol-2-yl]-3-hydroxypiperidine-2,6-dione is CC.CC.O=C1CCC(O)(N2Cc3c(NCc4c(O)c(O)c(CN5CCOCC5)c(O)c4F)c(O)c(O)c(O)c3C2=O)C(=O)N1.

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

The InChIKey is WUBHRUDBOVJPPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O11.2C2H6/c26-15-10(18(33)19(34)12(17(15)32)8-29-3-5-41-6-4-29)7-27-16-11-9-30(25(40)2-1-13(31)28-24(25)39)23(38)14(11)20(35)22(37)21(16)36;2*1-2/h27,32-37,40H,1-9H2,(H,28,31,39);2*1-2H3.

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

ethane;3-[7-[[2-fluoro-3,5,6-trihydroxy-4-(morpholin-4-ylmethyl)phenyl]methylamino]-4,5,6-trihydroxy-3-oxo-1H-isoindol-2-yl]-3-hydroxypiperidine-2,6-dione has a molecular weight of 638.65 g/mol, XLogP of 1.64, 6 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;3-[7-[[2-fluoro-3,5,6-trihydroxy-4-(morpholin-4-ylmethyl)phenyl]methylamino]-4,5,6-trihydroxy-3-oxo-1H-isoindol-2-yl]-3-hydroxypiperidine-2,6-dione is sourced from PubChem (CID 145070822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).