(3S)-3-[(3R)-3-(hydroxymethyl)-6-oxo-3,8-dihydro-2H-[1,4]dioxino[2,3-f]isoindol-7-yl]piperidine-2,6-dione

C16H16N2O6 — CID 170927559

IUPAC(3S)-3-[(3R)-3-(hydroxymethyl)-6-oxo-3,8-dihydro-2H-[1,4]dioxino[2,3-f]isoindol-7-yl]piperidine-2,6-dione
SMILESC1CC(=O)NC(=O)[C@H]1N2CC3=CC4=C(C=C3C2=O)O[C@@H](CO4)CO
InChIInChI=1S/C16H16N2O6/c19-6-9-7-23-12-3-8-5-18(11-1-2-14(20)17-15(11)21)16(22)10(8)4-13(12)24-9/h3-4,9,11,19H,1-2,5-7H2,(H,17,20,21)/t9-,11+/m1/s1
InChIKeyWJYQZAMMQVPGII-KOLCDFICSA-N
MW332.31 g/mol
LogP-0.70
Rot. Bonds2

About (3S)-3-[(3R)-3-(hydroxymethyl)-6-oxo-3,8-dihydro-2H-[1,4]dioxino[2,3-f]isoindol-7-yl]piperidine-2,6-dione

(3S)-3-[(3R)-3-(hydroxymethyl)-6-oxo-3,8-dihydro-2H-[1,4]dioxino[2,3-f]isoindol-7-yl]piperidine-2,6-dione (PubChem CID 170927559) has the molecular formula C16H16N2O6 and a molecular weight of 332.31 g/mol. Its IUPAC name is (3S)-3-[(3R)-3-(hydroxymethyl)-6-oxo-3,8-dihydro-2H-[1,4]dioxino[2,3-f]isoindol-7-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name(3S)-3-[(3R)-3-(hydroxymethyl)-6-oxo-3,8-dihydro-2H-[1,4]dioxino[2,3-f]isoindol-7-yl]piperidine-2,6-dione
PubChem CID170927559
Molecular FormulaC16H16N2O6
Molecular Weight332.31 g/mol
Exact Mass332.10
IUPAC Name(3S)-3-[(3R)-3-(hydroxymethyl)-6-oxo-3,8-dihydro-2H-[1,4]dioxino[2,3-f]isoindol-7-yl]piperidine-2,6-dione
SMILESC1CC(=O)NC(=O)[C@H]1N2CC3=CC4=C(C=C3C2=O)O[C@@H](CO4)CO
InChIInChI=1S/C16H16N2O6/c19-6-9-7-23-12-3-8-5-18(11-1-2-14(20)17-15(11)21)16(22)10(8)4-13(12)24-9/h3-4,9,11,19H,1-2,5-7H2,(H,17,20,21)/t9-,11+/m1/s1
InChIKeyWJYQZAMMQVPGII-KOLCDFICSA-N
XLogP-0.70
TPSA105.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity567

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 5-0.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3S)-3-[(3R)-3-(hydroxymethyl)-6-oxo-3,8-dihydro-2H-[1,4]dioxino[2,3-f]isoindol-7-yl]piperidine-2,6-dione with MolForge

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Related Compounds

3-[6-[[(2R)-1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 156500690
N-[(3R,5R)-1-azabicyclo[3.2.1]octan-3-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 44448520
N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 145343843
N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 166625346
N-(sec-butyl)-2-(4-ethoxy-3-methoxybenzyl)-3-oxoisoindoline-1-carboxamide
CID 16002543
4-{3-[(1-Acetyl-4-piperidinyl)oxy]-4-methoxybenzoyl}-3-ethyl-2-piperazinone
CID 24817280
3-(5-methoxy-1-oxo-2,3-dihydro-1H-isoindol-2-yl)piperidine-2,6-dione
CID 71518074
10,11-Dioxoepierythratidine
CID 24770439
3-[6-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 137519526
3-[6-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 137521108
3-[6-[(1R)-1-[(2R)-1-ethylpiperidin-2-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 156500586
2-(2,6-dioxopiperidin-3-yl)-5,6-dimethoxy-2,3-dihydro-1H-isoindole-1,3-dione
CID 11472605

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(3R)-3-(hydroxymethyl)-6-oxo-3,8-dihydro-2H-[1,4]dioxino[2,3-f]isoindol-7-yl]piperidine-2,6-dione?
The IUPAC name of (3S)-3-[(3R)-3-(hydroxymethyl)-6-oxo-3,8-dihydro-2H-[1,4]dioxino[2,3-f]isoindol-7-yl]piperidine-2,6-dione (CID 170927559) is (3S)-3-[(3R)-3-(hydroxymethyl)-6-oxo-3,8-dihydro-2H-[1,4]dioxino[2,3-f]isoindol-7-yl]piperidine-2,6-dione.
What is the SMILES notation for (3S)-3-[(3R)-3-(hydroxymethyl)-6-oxo-3,8-dihydro-2H-[1,4]dioxino[2,3-f]isoindol-7-yl]piperidine-2,6-dione?
The canonical SMILES for (3S)-3-[(3R)-3-(hydroxymethyl)-6-oxo-3,8-dihydro-2H-[1,4]dioxino[2,3-f]isoindol-7-yl]piperidine-2,6-dione is C1CC(=O)NC(=O)[C@H]1N2CC3=CC4=C(C=C3C2=O)O[C@@H](CO4)CO.
What is the InChIKey of (3S)-3-[(3R)-3-(hydroxymethyl)-6-oxo-3,8-dihydro-2H-[1,4]dioxino[2,3-f]isoindol-7-yl]piperidine-2,6-dione?
The InChIKey is WJYQZAMMQVPGII-KOLCDFICSA-N. The full InChI is InChI=1S/C16H16N2O6/c19-6-9-7-23-12-3-8-5-18(11-1-2-14(20)17-15(11)21)16(22)10(8)4-13(12)24-9/h3-4,9,11,19H,1-2,5-7H2,(H,17,20,21)/t9-,11+/m1/s1.
What are the key properties of (3S)-3-[(3R)-3-(hydroxymethyl)-6-oxo-3,8-dihydro-2H-[1,4]dioxino[2,3-f]isoindol-7-yl]piperidine-2,6-dione?
(3S)-3-[(3R)-3-(hydroxymethyl)-6-oxo-3,8-dihydro-2H-[1,4]dioxino[2,3-f]isoindol-7-yl]piperidine-2,6-dione has a molecular weight of 332.31 g/mol, XLogP of -0.70, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(3R)-3-(hydroxymethyl)-6-oxo-3,8-dihydro-2H-[1,4]dioxino[2,3-f]isoindol-7-yl]piperidine-2,6-dione is sourced from PubChem (CID 170927559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).