3,3,4,4-tetrahydroxy-N-methyl-2-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide

C26H31N3O9 — CID 135292752

IUPAC3,3,4,4-tetrahydroxy-N-methyl-2-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide
SMILESCNC(=O)C(N1Cc2c(OCc3ccc(CN4CCOCC4)cc3)cccc2C1=O)C(O)(O)C(O)(O)C=O
InChIInChI=1S/C26H31N3O9/c1-27-23(31)22(26(35,36)25(33,34)16-30)29-14-20-19(24(29)32)3-2-4-21(20)38-15-18-7-5-17(6-8-18)13-28-9-11-37-12-10-28/h2-8,16,22,33-36H,9-15H2,1H3,(H,27,31)
InChIKeyGHMYWTYSEHXXGA-UHFFFAOYSA-N
MW529.55 g/mol
LogP-1.27
Rot. Bonds10

About 3,3,4,4-tetrahydroxy-N-methyl-2-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide

3,3,4,4-tetrahydroxy-N-methyl-2-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide (PubChem CID 135292752) has the molecular formula C26H31N3O9 and a molecular weight of 529.55 g/mol. Its IUPAC name is 3,3,4,4-tetrahydroxy-N-methyl-2-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide.

Molecular Properties

Compound Name3,3,4,4-tetrahydroxy-N-methyl-2-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide
PubChem CID135292752
Molecular FormulaC26H31N3O9
Molecular Weight529.55 g/mol
Exact Mass529.21
IUPAC Name3,3,4,4-tetrahydroxy-N-methyl-2-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide
SMILESCNC(=O)C(N1Cc2c(OCc3ccc(CN4CCOCC4)cc3)cccc2C1=O)C(O)(O)C(O)(O)C=O
InChIInChI=1S/C26H31N3O9/c1-27-23(31)22(26(35,36)25(33,34)16-30)29-14-20-19(24(29)32)3-2-4-21(20)38-15-18-7-5-17(6-8-18)13-28-9-11-37-12-10-28/h2-8,16,22,33-36H,9-15H2,1H3,(H,27,31)
InChIKeyGHMYWTYSEHXXGA-UHFFFAOYSA-N
XLogP-1.27
TPSA169.10 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.55
LogP ≤ 5-1.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

Iberdomide
CID 67335295
2-{[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]oxy}acetic acid
CID 25015436
3-[7-[[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 53353229
3-[7-[[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 53353320
3-[3-oxo-7-[[4-[(4-propan-2-ylpiperidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 53353322
3-[7-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 53353412
3-[3-oxo-7-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 53353508
3-[3-oxo-7-[[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 67332604
3-(3-oxo-7-phenylmethoxy-1H-isoindol-2-yl)piperidine-2,6-dione
CID 25015657
3-[4-({4-[(4-methylpiperazin-1-yl)methyl]phenyl}methoxy)-1-oxo-2,3-dihydro-1H-isoindol-2-yl]piperidine-2,6-dione
CID 67334120
3-(4-((4-(Morpholinomethyl)benzyl)oxy)-1-oxoisoindolin-2-yl)piperidine-2,6-dione
CID 53328043
(2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-4-[5-(2-methoxyethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-N-methylpyrrolidine-2-carboxamide
CID 155550748

Frequently Asked Questions

What is the IUPAC name of 3,3,4,4-tetrahydroxy-N-methyl-2-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide?
The IUPAC name of 3,3,4,4-tetrahydroxy-N-methyl-2-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide (CID 135292752) is 3,3,4,4-tetrahydroxy-N-methyl-2-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide.
What is the SMILES notation for 3,3,4,4-tetrahydroxy-N-methyl-2-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide?
The canonical SMILES for 3,3,4,4-tetrahydroxy-N-methyl-2-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide is CNC(=O)C(N1Cc2c(OCc3ccc(CN4CCOCC4)cc3)cccc2C1=O)C(O)(O)C(O)(O)C=O.
What is the InChIKey of 3,3,4,4-tetrahydroxy-N-methyl-2-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide?
The InChIKey is GHMYWTYSEHXXGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O9/c1-27-23(31)22(26(35,36)25(33,34)16-30)29-14-20-19(24(29)32)3-2-4-21(20)38-15-18-7-5-17(6-8-18)13-28-9-11-37-12-10-28/h2-8,16,22,33-36H,9-15H2,1H3,(H,27,31).
What are the key properties of 3,3,4,4-tetrahydroxy-N-methyl-2-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide?
3,3,4,4-tetrahydroxy-N-methyl-2-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide has a molecular weight of 529.55 g/mol, XLogP of -1.27, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4-tetrahydroxy-N-methyl-2-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide is sourced from PubChem (CID 135292752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).