4-(7-amino-3-oxo-1H-isoindol-2-yl)-5,5-dihydroxypentanamide

C13H17N3O4 — CID 137445596

IUPAC4-(7-amino-3-oxo-1H-isoindol-2-yl)-5,5-dihydroxypentanamide
SMILESNC(=O)CCC(C(O)O)N1Cc2c(N)cccc2C1=O
InChIInChI=1S/C13H17N3O4/c14-9-3-1-2-7-8(9)6-16(12(7)18)10(13(19)20)4-5-11(15)17/h1-3,10,13,19-20H,4-6,14H2,(H2,15,17)
InChIKeyINXBAESRYWBKEO-UHFFFAOYSA-N
MW279.30 g/mol
LogP-0.83
Rot. Bonds5

About 4-(7-amino-3-oxo-1H-isoindol-2-yl)-5,5-dihydroxypentanamide

4-(7-amino-3-oxo-1H-isoindol-2-yl)-5,5-dihydroxypentanamide (PubChem CID 137445596) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 4-(7-amino-3-oxo-1H-isoindol-2-yl)-5,5-dihydroxypentanamide.

Molecular Properties

Compound Name4-(7-amino-3-oxo-1H-isoindol-2-yl)-5,5-dihydroxypentanamide
PubChem CID137445596
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name4-(7-amino-3-oxo-1H-isoindol-2-yl)-5,5-dihydroxypentanamide
SMILESNC(=O)CCC(C(O)O)N1Cc2c(N)cccc2C1=O
InChIInChI=1S/C13H17N3O4/c14-9-3-1-2-7-8(9)6-16(12(7)18)10(13(19)20)4-5-11(15)17/h1-3,10,13,19-20H,4-6,14H2,(H2,15,17)
InChIKeyINXBAESRYWBKEO-UHFFFAOYSA-N
XLogP-0.83
TPSA129.88 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 5-0.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-amino-2-(7-amino-3-oxo-1H-isoindol-2-yl)-5-hydroxypentanoic acid
CID 139395242
5-amino-2-(7-methyl-3-oxo-1H-isoindol-2-yl)-5-oxopentanoic acid
CID 22612832
(2S)-2-(7-nitro-3-oxo-1H-isoindol-2-yl)pentanediamide
CID 134990751
5-amino-5-oxo-2-(3-oxo-7-propyl-1H-isoindol-2-yl)pentanoic acid
CID 22612834
4-amino-2-(1-methoxypropan-2-yl)-3H-isoindol-1-one
CID 67972939
2-(7-amino-3-oxo-1H-isoindol-2-yl)-N-methyl-5-oxopentanamide;ethane
CID 144752994
4-(7-amino-3-oxo-1H-isoindol-2-yl)-N-formylpentanamide;2,2,4-trimethylpentanoic acid
CID 170590672
4-amino-2-iodo-3H-isoindol-1-one
CID 134313534
methyl 3-(7-amino-3-oxo-1H-isoindol-2-yl)-3-(4-methoxyphenyl)propanoate
CID 21250925
5-amino-2-[7-[(4-carbamoylphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid
CID 67332725
4-amino-2-(2-methylpropyl)-3H-isoindol-1-one
CID 82165756
4-(6-amino-3-oxo-1H-isoindol-2-yl)pentanamide
CID 22093158

Frequently Asked Questions

What is the IUPAC name of 4-(7-amino-3-oxo-1H-isoindol-2-yl)-5,5-dihydroxypentanamide?
The IUPAC name of 4-(7-amino-3-oxo-1H-isoindol-2-yl)-5,5-dihydroxypentanamide (CID 137445596) is 4-(7-amino-3-oxo-1H-isoindol-2-yl)-5,5-dihydroxypentanamide.
What is the SMILES notation for 4-(7-amino-3-oxo-1H-isoindol-2-yl)-5,5-dihydroxypentanamide?
The canonical SMILES for 4-(7-amino-3-oxo-1H-isoindol-2-yl)-5,5-dihydroxypentanamide is NC(=O)CCC(C(O)O)N1Cc2c(N)cccc2C1=O.
What is the InChIKey of 4-(7-amino-3-oxo-1H-isoindol-2-yl)-5,5-dihydroxypentanamide?
The InChIKey is INXBAESRYWBKEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c14-9-3-1-2-7-8(9)6-16(12(7)18)10(13(19)20)4-5-11(15)17/h1-3,10,13,19-20H,4-6,14H2,(H2,15,17).
What are the key properties of 4-(7-amino-3-oxo-1H-isoindol-2-yl)-5,5-dihydroxypentanamide?
4-(7-amino-3-oxo-1H-isoindol-2-yl)-5,5-dihydroxypentanamide has a molecular weight of 279.30 g/mol, XLogP of -0.83, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-amino-3-oxo-1H-isoindol-2-yl)-5,5-dihydroxypentanamide is sourced from PubChem (CID 137445596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).