4-amino-2-(2,6-dihydroxypiperidin-1-yl)-3H-isoindol-1-one

C13H17N3O3 — CID 174602776

IUPAC4-amino-2-(2,6-dihydroxypiperidin-1-yl)-3H-isoindol-1-one
SMILESNc1cccc2c1CN(N1C(O)CCCC1O)C2=O
InChIInChI=1S/C13H17N3O3/c14-10-4-1-3-8-9(10)7-15(13(8)19)16-11(17)5-2-6-12(16)18/h1,3-4,11-12,17-18H,2,5-7,14H2
InChIKeyPMTPHIBJTYHXCY-UHFFFAOYSA-N
MW263.30 g/mol
LogP0.26
Rot. Bonds1

About 4-amino-2-(2,6-dihydroxypiperidin-1-yl)-3H-isoindol-1-one

4-amino-2-(2,6-dihydroxypiperidin-1-yl)-3H-isoindol-1-one (PubChem CID 174602776) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is 4-amino-2-(2,6-dihydroxypiperidin-1-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name4-amino-2-(2,6-dihydroxypiperidin-1-yl)-3H-isoindol-1-one
PubChem CID174602776
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name4-amino-2-(2,6-dihydroxypiperidin-1-yl)-3H-isoindol-1-one
SMILESNc1cccc2c1CN(N1C(O)CCCC1O)C2=O
InChIInChI=1S/C13H17N3O3/c14-10-4-1-3-8-9(10)7-15(13(8)19)16-11(17)5-2-6-12(16)18/h1,3-4,11-12,17-18H,2,5-7,14H2
InChIKeyPMTPHIBJTYHXCY-UHFFFAOYSA-N
XLogP0.26
TPSA90.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(2,6-dihydroxypiperidin-1-yl)-3H-isoindol-1-one?
The IUPAC name of 4-amino-2-(2,6-dihydroxypiperidin-1-yl)-3H-isoindol-1-one (CID 174602776) is 4-amino-2-(2,6-dihydroxypiperidin-1-yl)-3H-isoindol-1-one.
What is the SMILES notation for 4-amino-2-(2,6-dihydroxypiperidin-1-yl)-3H-isoindol-1-one?
The canonical SMILES for 4-amino-2-(2,6-dihydroxypiperidin-1-yl)-3H-isoindol-1-one is Nc1cccc2c1CN(N1C(O)CCCC1O)C2=O.
What is the InChIKey of 4-amino-2-(2,6-dihydroxypiperidin-1-yl)-3H-isoindol-1-one?
The InChIKey is PMTPHIBJTYHXCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c14-10-4-1-3-8-9(10)7-15(13(8)19)16-11(17)5-2-6-12(16)18/h1,3-4,11-12,17-18H,2,5-7,14H2.
What are the key properties of 4-amino-2-(2,6-dihydroxypiperidin-1-yl)-3H-isoindol-1-one?
4-amino-2-(2,6-dihydroxypiperidin-1-yl)-3H-isoindol-1-one has a molecular weight of 263.30 g/mol, XLogP of 0.26, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(2,6-dihydroxypiperidin-1-yl)-3H-isoindol-1-one is sourced from PubChem (CID 174602776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).