3-[6-[[[(3R,4R)-4-hydroxypyrrolidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C18H22N4O4 — CID 167721659

IUPAC3-[6-[[[(3R,4R)-4-hydroxypyrrolidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(CN[C@@H]4CNC[C@H]4O)ccc3C2=O)C(=O)N1
InChIInChI=1S/C18H22N4O4/c23-15-8-19-7-13(15)20-6-10-1-2-12-11(5-10)9-22(18(12)26)14-3-4-16(24)21-17(14)25/h1-2,5,13-15,19-20,23H,3-4,6-9H2,(H,21,24,25)/t13-,14?,15-/m1/s1
InChIKeyJGSGDLKIDQYJRV-GIJJTGMTSA-N
MW358.40 g/mol
LogP-1.13
Rot. Bonds4

About 3-[6-[[[(3R,4R)-4-hydroxypyrrolidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[[[(3R,4R)-4-hydroxypyrrolidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167721659) has the molecular formula C18H22N4O4 and a molecular weight of 358.40 g/mol. Its IUPAC name is 3-[6-[[[(3R,4R)-4-hydroxypyrrolidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[[[(3R,4R)-4-hydroxypyrrolidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167721659
Molecular FormulaC18H22N4O4
Molecular Weight358.40 g/mol
Exact Mass358.16
IUPAC Name3-[6-[[[(3R,4R)-4-hydroxypyrrolidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(CN[C@@H]4CNC[C@H]4O)ccc3C2=O)C(=O)N1
InChIInChI=1S/C18H22N4O4/c23-15-8-19-7-13(15)20-6-10-1-2-12-11(5-10)9-22(18(12)26)14-3-4-16(24)21-17(14)25/h1-2,5,13-15,19-20,23H,3-4,6-9H2,(H,21,24,25)/t13-,14?,15-/m1/s1
InChIKeyJGSGDLKIDQYJRV-GIJJTGMTSA-N
XLogP-1.13
TPSA110.77 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 5-1.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[6-[[[(3R,4S)-3-hydroxypiperidin-4-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167736321
3-[6-[[[(3R,4S)-4-fluoropyrrolidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167718776
3-[6-[[[(1R,2R)-2-aminocyclopentyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167724206
[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylurea
CID 131740402
3-[3-oxo-6-[[(2-piperidin-3-ylcyclopropyl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167721435
3-[6-[[[(1R,2S,6S,7R,8R)-4-azatricyclo[5.2.2.02,6]undecan-8-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167728256
3-[6-[[[(2S)-2-bicyclo[2.2.2]octanyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 168960626
3-[6-[(7-azaspiro[3.5]nonan-9-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167740267
3-[6-[[[(1R,2S)-2-methoxycyclohexyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 168960686
3-[6-[[[(2S,3R)-2-methylpyrrolidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167722165
3-[6-[(2-azaspiro[3.4]octan-5-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167727131
3-[5-[(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-4-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167733385

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[[(3R,4R)-4-hydroxypyrrolidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[[[(3R,4R)-4-hydroxypyrrolidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167721659) is 3-[6-[[[(3R,4R)-4-hydroxypyrrolidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[[[(3R,4R)-4-hydroxypyrrolidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[[[(3R,4R)-4-hydroxypyrrolidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(CN[C@@H]4CNC[C@H]4O)ccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[6-[[[(3R,4R)-4-hydroxypyrrolidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is JGSGDLKIDQYJRV-GIJJTGMTSA-N. The full InChI is InChI=1S/C18H22N4O4/c23-15-8-19-7-13(15)20-6-10-1-2-12-11(5-10)9-22(18(12)26)14-3-4-16(24)21-17(14)25/h1-2,5,13-15,19-20,23H,3-4,6-9H2,(H,21,24,25)/t13-,14?,15-/m1/s1.
What are the key properties of 3-[6-[[[(3R,4R)-4-hydroxypyrrolidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[[[(3R,4R)-4-hydroxypyrrolidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 358.40 g/mol, XLogP of -1.13, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[[(3R,4R)-4-hydroxypyrrolidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167721659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).