2-hydroxy-N-methyl-2-[7-[[4-[(2,2,3,3,5,5,6,6-octahydroxymorpholin-4-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide

C26H31N3O14 — CID 135292863

About 2-hydroxy-N-methyl-2-[7-[[4-[(2,2,3,3,5,5,6,6-octahydroxymorpholin-4-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide

2-hydroxy-N-methyl-2-[7-[[4-[(2,2,3,3,5,5,6,6-octahydroxymorpholin-4-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide (PubChem CID 135292863) has the molecular formula C26H31N3O14 and a molecular weight of 609.54 g/mol. Its IUPAC name is 2-hydroxy-N-methyl-2-[7-[[4-[(2,2,3,3,5,5,6,6-octahydroxymorpholin-4-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide.

Molecular Properties

• Compound Name: 2-hydroxy-N-methyl-2-[7-[[4-[(2,2,3,3,5,5,6,6-octahydroxymorpholin-4-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide
• PubChem CID: 135292863
• Molecular Formula: C26H31N3O14
• Molecular Weight: 609.54 g/mol
• Exact Mass: 609.18
• IUPAC Name: 2-hydroxy-N-methyl-2-[7-[[4-[(2,2,3,3,5,5,6,6-octahydroxymorpholin-4-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide
• SMILES: CNC(=O)C(O)(CCC=O)N1Cc2c(OCc3ccc(CN4C(O)(O)C(O)(O)OC(O)(O)C4(O)O)cc3)cccc2C1=O
• InChI: InChI=1S/C26H31N3O14/c1-27-21(32)22(33,10-3-11-30)28-13-18-17(20(28)31)4-2-5-19(18)42-14-16-8-6-15(7-9-16)12-29-23(34,35)25(38,39)43-26(40,41)24(29,36)37/h2,4-9,11,33-41H,3,10,12-14H2,1H3,(H,27,32)
• InChIKey: ZBABMVZGHMUPBO-UHFFFAOYSA-N
• XLogP: -3.98
• TPSA: 270.25 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	609.54
LogP ≤ 5	-3.98
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N-methyl-2-[7-[[4-[(2,2,3,3,5,5,6,6-octahydroxymorpholin-4-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide?

The IUPAC name of 2-hydroxy-N-methyl-2-[7-[[4-[(2,2,3,3,5,5,6,6-octahydroxymorpholin-4-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide (CID 135292863) is 2-hydroxy-N-methyl-2-[7-[[4-[(2,2,3,3,5,5,6,6-octahydroxymorpholin-4-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide.

What is the SMILES notation for 2-hydroxy-N-methyl-2-[7-[[4-[(2,2,3,3,5,5,6,6-octahydroxymorpholin-4-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide?

The canonical SMILES for 2-hydroxy-N-methyl-2-[7-[[4-[(2,2,3,3,5,5,6,6-octahydroxymorpholin-4-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide is CNC(=O)C(O)(CCC=O)N1Cc2c(OCc3ccc(CN4C(O)(O)C(O)(O)OC(O)(O)C4(O)O)cc3)cccc2C1=O.

What is the InChIKey of 2-hydroxy-N-methyl-2-[7-[[4-[(2,2,3,3,5,5,6,6-octahydroxymorpholin-4-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide?

The InChIKey is ZBABMVZGHMUPBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O14/c1-27-21(32)22(33,10-3-11-30)28-13-18-17(20(28)31)4-2-5-19(18)42-14-16-8-6-15(7-9-16)12-29-23(34,35)25(38,39)43-26(40,41)24(29,36)37/h2,4-9,11,33-41H,3,10,12-14H2,1H3,(H,27,32).

What are the key properties of 2-hydroxy-N-methyl-2-[7-[[4-[(2,2,3,3,5,5,6,6-octahydroxymorpholin-4-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide?

2-hydroxy-N-methyl-2-[7-[[4-[(2,2,3,3,5,5,6,6-octahydroxymorpholin-4-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide has a molecular weight of 609.54 g/mol, XLogP of -3.98, 10 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-N-methyl-2-[7-[[4-[(2,2,3,3,5,5,6,6-octahydroxymorpholin-4-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide is sourced from PubChem (CID 135292863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).