3-[3-oxo-6-[(1R,2S)-2-(3-pyrimidin-5-ylazetidin-1-yl)cyclopentyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione

C25H27N5O4 — CID 177087689

IUPAC3-[3-oxo-6-[(1R,2S)-2-(3-pyrimidin-5-ylazetidin-1-yl)cyclopentyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(O[C@@H]4CCC[C@@H]4N4CC(c5cncnc5)C4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C25H27N5O4/c31-23-7-6-21(24(32)28-23)30-13-15-8-18(4-5-19(15)25(30)33)34-22-3-1-2-20(22)29-11-17(12-29)16-9-26-14-27-10-16/h4-5,8-10,14,17,20-22H,1-3,6-7,11-13H2,(H,28,31,32)/t20-,21?,22+/m0/s1
InChIKeyBHUDZKGQBYGFCX-JAFNVKOHSA-N
MW461.52 g/mol
LogP1.64
Rot. Bonds5

About 3-[3-oxo-6-[(1R,2S)-2-(3-pyrimidin-5-ylazetidin-1-yl)cyclopentyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione

3-[3-oxo-6-[(1R,2S)-2-(3-pyrimidin-5-ylazetidin-1-yl)cyclopentyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 177087689) has the molecular formula C25H27N5O4 and a molecular weight of 461.52 g/mol. Its IUPAC name is 3-[3-oxo-6-[(1R,2S)-2-(3-pyrimidin-5-ylazetidin-1-yl)cyclopentyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[3-oxo-6-[(1R,2S)-2-(3-pyrimidin-5-ylazetidin-1-yl)cyclopentyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID177087689
Molecular FormulaC25H27N5O4
Molecular Weight461.52 g/mol
Exact Mass461.21
IUPAC Name3-[3-oxo-6-[(1R,2S)-2-(3-pyrimidin-5-ylazetidin-1-yl)cyclopentyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(O[C@@H]4CCC[C@@H]4N4CC(c5cncnc5)C4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C25H27N5O4/c31-23-7-6-21(24(32)28-23)30-13-15-8-18(4-5-19(15)25(30)33)34-22-3-1-2-20(22)29-11-17(12-29)16-9-26-14-27-10-16/h4-5,8-10,14,17,20-22H,1-3,6-7,11-13H2,(H,28,31,32)/t20-,21?,22+/m0/s1
InChIKeyBHUDZKGQBYGFCX-JAFNVKOHSA-N
XLogP1.64
TPSA104.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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-[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-[(1S,2R)-2-(3-phenylazetidin-1-yl)cyclopentyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167307189
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-[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-[3-oxo-6-[2-[3-[5-(trifluoromethyl)-3-pyridinyl]azetidin-1-yl]cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166470018
(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-[(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,2R)-2-[3-(5-chloropyrimidin-4-yl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166469777
3-[6-[2-[3-(5-fluoropyrimidin-2-yl)azetidin-1-yl]cyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166469334
3-[6-[2-[3-(3-fluorophenyl)azetidin-1-yl]cyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166469081
3-[6-[(1S,2R)-2-(3-cyclopropylazetidin-1-yl)cyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167309958

Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-6-[(1R,2S)-2-(3-pyrimidin-5-ylazetidin-1-yl)cyclopentyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 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) is 3-[3-oxo-6-[(1R,2S)-2-(3-pyrimidin-5-ylazetidin-1-yl)cyclopentyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[3-oxo-6-[(1R,2S)-2-(3-pyrimidin-5-ylazetidin-1-yl)cyclopentyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[3-oxo-6-[(1R,2S)-2-(3-pyrimidin-5-ylazetidin-1-yl)cyclopentyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(O[C@@H]4CCC[C@@H]4N4CC(c5cncnc5)C4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[3-oxo-6-[(1R,2S)-2-(3-pyrimidin-5-ylazetidin-1-yl)cyclopentyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is BHUDZKGQBYGFCX-JAFNVKOHSA-N. The full InChI is InChI=1S/C25H27N5O4/c31-23-7-6-21(24(32)28-23)30-13-15-8-18(4-5-19(15)25(30)33)34-22-3-1-2-20(22)29-11-17(12-29)16-9-26-14-27-10-16/h4-5,8-10,14,17,20-22H,1-3,6-7,11-13H2,(H,28,31,32)/t20-,21?,22+/m0/s1.
What are the key properties of 3-[3-oxo-6-[(1R,2S)-2-(3-pyrimidin-5-ylazetidin-1-yl)cyclopentyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[3-oxo-6-[(1R,2S)-2-(3-pyrimidin-5-ylazetidin-1-yl)cyclopentyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 461.52 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-oxo-6-[(1R,2S)-2-(3-pyrimidin-5-ylazetidin-1-yl)cyclopentyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 177087689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).