3-[3-oxo-6-[(1S,2R)-2-(3-phenylpyrrolidin-1-yl)cyclopentyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione

C28H31N3O4 — CID 166469050

IUPAC3-[3-oxo-6-[(1S,2R)-2-(3-phenylpyrrolidin-1-yl)cyclopentyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(O[C@H]4CCC[C@H]4N4CCC(c5ccccc5)C4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C28H31N3O4/c32-26-12-11-24(27(33)29-26)31-17-20-15-21(9-10-22(20)28(31)34)35-25-8-4-7-23(25)30-14-13-19(16-30)18-5-2-1-3-6-18/h1-3,5-6,9-10,15,19,23-25H,4,7-8,11-14,16-17H2,(H,29,32,33)/t19?,23-,24?,25+/m1/s1
InChIKeyQJMSCZYLMFUEHU-HWKDKTHRSA-N
MW473.57 g/mol
LogP3.24
Rot. Bonds5

About 3-[3-oxo-6-[(1S,2R)-2-(3-phenylpyrrolidin-1-yl)cyclopentyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione

3-[3-oxo-6-[(1S,2R)-2-(3-phenylpyrrolidin-1-yl)cyclopentyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 166469050) has the molecular formula C28H31N3O4 and a molecular weight of 473.57 g/mol. Its IUPAC name is 3-[3-oxo-6-[(1S,2R)-2-(3-phenylpyrrolidin-1-yl)cyclopentyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[3-oxo-6-[(1S,2R)-2-(3-phenylpyrrolidin-1-yl)cyclopentyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID166469050
Molecular FormulaC28H31N3O4
Molecular Weight473.57 g/mol
Exact Mass473.23
IUPAC Name3-[3-oxo-6-[(1S,2R)-2-(3-phenylpyrrolidin-1-yl)cyclopentyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(O[C@H]4CCC[C@H]4N4CCC(c5ccccc5)C4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C28H31N3O4/c32-26-12-11-24(27(33)29-26)31-17-20-15-21(9-10-22(20)28(31)34)35-25-8-4-7-23(25)30-14-13-19(16-30)18-5-2-1-3-6-18/h1-3,5-6,9-10,15,19,23-25H,4,7-8,11-14,16-17H2,(H,29,32,33)/t19?,23-,24?,25+/m1/s1
InChIKeyQJMSCZYLMFUEHU-HWKDKTHRSA-N
XLogP3.24
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.57
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-[3-oxo-6-[(1S,2S)-2-(3-phenylpyrrolidin-1-yl)cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169030297
3-[3-oxo-6-[(1R,2R)-2-(4-phenylpiperidin-1-yl)cyclopentyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167306989
3-[3-oxo-6-[(1S,2R)-2-(3-phenylazetidin-1-yl)cyclopentyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167307189
3-[6-[(1S)-2-(3-hydroxypyrrolidin-1-yl)cyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 163662946
3-[3-oxo-6-[(1R)-2-pyrrolidin-1-ylcyclopentyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146784178
3-[3-oxo-6-[(1S,2S)-2-(3-pyridin-4-ylazetidin-1-yl)cyclopentyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167303186
3-[6-[2-[3-(3-fluorophenyl)azetidin-1-yl]cyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166469081
3-[3-oxo-6-[(1S,2R)-2-piperidin-1-ylcyclopentyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146300158
(3R)-3-[6-[(1S,2R)-2-[3-(4-fluorophenyl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167307192
3-[6-[(1S,2S)-2-(3-methoxypyrrolidin-1-yl)cyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 175132705
3-[6-[(1R,2R)-2-[(3S)-3-methoxypyrrolidin-1-yl]cyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146300426
3-[3-oxo-6-[(1S,2R)-2-[(2R)-2-phenylazetidin-1-yl]cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169030293

Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-6-[(1S,2R)-2-(3-phenylpyrrolidin-1-yl)cyclopentyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[3-oxo-6-[(1S,2R)-2-(3-phenylpyrrolidin-1-yl)cyclopentyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione (CID 166469050) is 3-[3-oxo-6-[(1S,2R)-2-(3-phenylpyrrolidin-1-yl)cyclopentyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[3-oxo-6-[(1S,2R)-2-(3-phenylpyrrolidin-1-yl)cyclopentyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[3-oxo-6-[(1S,2R)-2-(3-phenylpyrrolidin-1-yl)cyclopentyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(O[C@H]4CCC[C@H]4N4CCC(c5ccccc5)C4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[3-oxo-6-[(1S,2R)-2-(3-phenylpyrrolidin-1-yl)cyclopentyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is QJMSCZYLMFUEHU-HWKDKTHRSA-N. The full InChI is InChI=1S/C28H31N3O4/c32-26-12-11-24(27(33)29-26)31-17-20-15-21(9-10-22(20)28(31)34)35-25-8-4-7-23(25)30-14-13-19(16-30)18-5-2-1-3-6-18/h1-3,5-6,9-10,15,19,23-25H,4,7-8,11-14,16-17H2,(H,29,32,33)/t19?,23-,24?,25+/m1/s1.
What are the key properties of 3-[3-oxo-6-[(1S,2R)-2-(3-phenylpyrrolidin-1-yl)cyclopentyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[3-oxo-6-[(1S,2R)-2-(3-phenylpyrrolidin-1-yl)cyclopentyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 473.57 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-oxo-6-[(1S,2R)-2-(3-phenylpyrrolidin-1-yl)cyclopentyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 166469050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).