3-[5-[6-[[(2S)-1-hydroxypropan-2-yl]amino]-3-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C21H22N4O4 — CID 167950106

IUPAC3-[5-[6-[[(2S)-1-hydroxypropan-2-yl]amino]-3-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESC[C@@H](CO)Nc1ccc(-c2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)cn1
InChIInChI=1S/C21H22N4O4/c1-12(11-26)23-18-6-4-14(9-22-18)13-2-3-15-10-25(21(29)16(15)8-13)17-5-7-19(27)24-20(17)28/h2-4,6,8-9,12,17,26H,5,7,10-11H2,1H3,(H,22,23)(H,24,27,28)/t12-,17?/m0/s1
InChIKeyLNVJOCIGFKADLP-WHUIICBVSA-N
MW394.43 g/mol
LogP1.30
Rot. Bonds5

About 3-[5-[6-[[(2S)-1-hydroxypropan-2-yl]amino]-3-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[5-[6-[[(2S)-1-hydroxypropan-2-yl]amino]-3-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167950106) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is 3-[5-[6-[[(2S)-1-hydroxypropan-2-yl]amino]-3-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-[6-[[(2S)-1-hydroxypropan-2-yl]amino]-3-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167950106
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Name3-[5-[6-[[(2S)-1-hydroxypropan-2-yl]amino]-3-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESC[C@@H](CO)Nc1ccc(-c2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)cn1
InChIInChI=1S/C21H22N4O4/c1-12(11-26)23-18-6-4-14(9-22-18)13-2-3-15-10-25(21(29)16(15)8-13)17-5-7-19(27)24-20(17)28/h2-4,6,8-9,12,17,26H,5,7,10-11H2,1H3,(H,22,23)(H,24,27,28)/t12-,17?/m0/s1
InChIKeyLNVJOCIGFKADLP-WHUIICBVSA-N
XLogP1.30
TPSA111.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[5-[6-[[(2S)-1-hydroxypropan-2-yl]amino]-3-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Launch Full Analysis

Related Compounds

3-[5-[3-(difluoromethyl)phenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167755691
2-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]amino]propanoyl iodide
CID 156528080
3-[3-oxo-5-(6-propan-2-yloxypyrazin-2-yl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166427130
3-[5-[[1-(methylamino)propan-2-ylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167733544
ethane;3-(5-methyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 155599247
2-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]amino]-N-methylacetamide
CID 166074434
N,N'-bis[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]propanediamide
CID 166027073
3-(3-oxo-5-propyl-1H-isoindol-2-yl)piperidine-2,6-dione
CID 163614917
(3R)-3-(3-oxo-5-propyl-1H-isoindol-2-yl)piperidine-2,6-dione
CID 174302674
3-[3-oxo-6-(1H-pyrazolo[3,4-b]pyridin-5-yl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 177240699
3-[5-[[2-(2-hydroxypropylamino)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167732964
3-[5-[[1-(4-hydroxypiperidin-4-yl)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167735807

Frequently Asked Questions

What is the IUPAC name of 3-[5-[6-[[(2S)-1-hydroxypropan-2-yl]amino]-3-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[5-[6-[[(2S)-1-hydroxypropan-2-yl]amino]-3-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167950106) is 3-[5-[6-[[(2S)-1-hydroxypropan-2-yl]amino]-3-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-[6-[[(2S)-1-hydroxypropan-2-yl]amino]-3-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-[6-[[(2S)-1-hydroxypropan-2-yl]amino]-3-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is C[C@@H](CO)Nc1ccc(-c2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)cn1.
What is the InChIKey of 3-[5-[6-[[(2S)-1-hydroxypropan-2-yl]amino]-3-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is LNVJOCIGFKADLP-WHUIICBVSA-N. The full InChI is InChI=1S/C21H22N4O4/c1-12(11-26)23-18-6-4-14(9-22-18)13-2-3-15-10-25(21(29)16(15)8-13)17-5-7-19(27)24-20(17)28/h2-4,6,8-9,12,17,26H,5,7,10-11H2,1H3,(H,22,23)(H,24,27,28)/t12-,17?/m0/s1.
What are the key properties of 3-[5-[6-[[(2S)-1-hydroxypropan-2-yl]amino]-3-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[5-[6-[[(2S)-1-hydroxypropan-2-yl]amino]-3-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 394.43 g/mol, XLogP of 1.30, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[6-[[(2S)-1-hydroxypropan-2-yl]amino]-3-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167950106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).