3-[3-oxo-6-[(1S,2S)-2-(3-pyridin-4-ylazetidin-1-yl)cyclopentyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione

C26H28N4O4 — CID 167303186

IUPAC3-[3-oxo-6-[(1S,2S)-2-(3-pyridin-4-ylazetidin-1-yl)cyclopentyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(O[C@H]4CCC[C@@H]4N4CC(c5ccncc5)C4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C26H28N4O4/c31-24-7-6-22(25(32)28-24)30-15-17-12-19(4-5-20(17)26(30)33)34-23-3-1-2-21(23)29-13-18(14-29)16-8-10-27-11-9-16/h4-5,8-12,18,21-23H,1-3,6-7,13-15H2,(H,28,31,32)/t21-,22?,23-/m0/s1
InChIKeyNQNQHTOTINUNBZ-LIMDNCRJSA-N
MW460.53 g/mol
LogP2.24
Rot. Bonds5

About 3-[3-oxo-6-[(1S,2S)-2-(3-pyridin-4-ylazetidin-1-yl)cyclopentyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione

3-[3-oxo-6-[(1S,2S)-2-(3-pyridin-4-ylazetidin-1-yl)cyclopentyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167303186) has the molecular formula C26H28N4O4 and a molecular weight of 460.53 g/mol. Its IUPAC name is 3-[3-oxo-6-[(1S,2S)-2-(3-pyridin-4-ylazetidin-1-yl)cyclopentyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[3-oxo-6-[(1S,2S)-2-(3-pyridin-4-ylazetidin-1-yl)cyclopentyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167303186
Molecular FormulaC26H28N4O4
Molecular Weight460.53 g/mol
Exact Mass460.21
IUPAC Name3-[3-oxo-6-[(1S,2S)-2-(3-pyridin-4-ylazetidin-1-yl)cyclopentyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(O[C@H]4CCC[C@@H]4N4CC(c5ccncc5)C4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C26H28N4O4/c31-24-7-6-22(25(32)28-24)30-15-17-12-19(4-5-20(17)26(30)33)34-23-3-1-2-21(23)29-13-18(14-29)16-8-10-27-11-9-16/h4-5,8-12,18,21-23H,1-3,6-7,13-15H2,(H,28,31,32)/t21-,22?,23-/m0/s1
InChIKeyNQNQHTOTINUNBZ-LIMDNCRJSA-N
XLogP2.24
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[3-oxo-6-[(1R,2S)-2-(3-pyridin-4-ylazetidin-1-yl)cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166469678
3-[3-oxo-6-[(1R,2S)-2-(3-pyrimidin-5-ylazetidin-1-yl)cyclopentyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione
CID 177087689
3-[3-oxo-6-[(1S,2R)-2-(3-phenylazetidin-1-yl)cyclopentyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167307189
(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)-2-[3-(5-chloro-3-pyridinyl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166469950
3-[6-[(1R,2R)-2-[3-(2-methyl-4-pyridinyl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167303106
3-[3-oxo-6-[(1S,2R)-2-[3-[5-(trifluoromethyl)-3-pyridinyl]azetidin-1-yl]cyclopentyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione
CID 177087626
3-[6-[(1R,2S)-2-[3-(2-methoxypyrimidin-5-yl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166469719
3-[6-[(1S,2S)-2-[3-[4-(difluoromethoxy)phenyl]azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166468838
3-[6-[(1R,2R)-2-[3-[4-(difluoromethoxy)phenyl]azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167306987
3-[6-[(1R,2S)-2-[3-(3-methyl-4-pyridinyl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167303117
3-[6-[(1S,2S)-2-[3-(3-methyl-4-pyridinyl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166469995

Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-6-[(1S,2S)-2-(3-pyridin-4-ylazetidin-1-yl)cyclopentyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 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) is 3-[3-oxo-6-[(1S,2S)-2-(3-pyridin-4-ylazetidin-1-yl)cyclopentyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[3-oxo-6-[(1S,2S)-2-(3-pyridin-4-ylazetidin-1-yl)cyclopentyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[3-oxo-6-[(1S,2S)-2-(3-pyridin-4-ylazetidin-1-yl)cyclopentyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(O[C@H]4CCC[C@@H]4N4CC(c5ccncc5)C4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[3-oxo-6-[(1S,2S)-2-(3-pyridin-4-ylazetidin-1-yl)cyclopentyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is NQNQHTOTINUNBZ-LIMDNCRJSA-N. The full InChI is InChI=1S/C26H28N4O4/c31-24-7-6-22(25(32)28-24)30-15-17-12-19(4-5-20(17)26(30)33)34-23-3-1-2-21(23)29-13-18(14-29)16-8-10-27-11-9-16/h4-5,8-12,18,21-23H,1-3,6-7,13-15H2,(H,28,31,32)/t21-,22?,23-/m0/s1.
What are the key properties of 3-[3-oxo-6-[(1S,2S)-2-(3-pyridin-4-ylazetidin-1-yl)cyclopentyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[3-oxo-6-[(1S,2S)-2-(3-pyridin-4-ylazetidin-1-yl)cyclopentyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 460.53 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-oxo-6-[(1S,2S)-2-(3-pyridin-4-ylazetidin-1-yl)cyclopentyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167303186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).