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

C27H29N3O4 — CID 167307189

IUPAC3-[3-oxo-6-[(1S,2R)-2-(3-phenylazetidin-1-yl)cyclopentyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(O[C@H]4CCC[C@H]4N4CC(c5ccccc5)C4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C27H29N3O4/c31-25-12-11-23(26(32)28-25)30-16-18-13-20(9-10-21(18)27(30)33)34-24-8-4-7-22(24)29-14-19(15-29)17-5-2-1-3-6-17/h1-3,5-6,9-10,13,19,22-24H,4,7-8,11-12,14-16H2,(H,28,31,32)/t22-,23?,24+/m1/s1
InChIKeyOVYTZHPBZLSZRR-BGTNVORWSA-N
MW459.55 g/mol
LogP2.85
Rot. Bonds5

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

3-[3-oxo-6-[(1S,2R)-2-(3-phenylazetidin-1-yl)cyclopentyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167307189) has the molecular formula C27H29N3O4 and a molecular weight of 459.55 g/mol. Its IUPAC name is 3-[3-oxo-6-[(1S,2R)-2-(3-phenylazetidin-1-yl)cyclopentyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[3-oxo-6-[(1S,2R)-2-(3-phenylazetidin-1-yl)cyclopentyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167307189
Molecular FormulaC27H29N3O4
Molecular Weight459.55 g/mol
Exact Mass459.22
IUPAC Name3-[3-oxo-6-[(1S,2R)-2-(3-phenylazetidin-1-yl)cyclopentyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(O[C@H]4CCC[C@H]4N4CC(c5ccccc5)C4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C27H29N3O4/c31-25-12-11-23(26(32)28-25)30-16-18-13-20(9-10-21(18)27(30)33)34-24-8-4-7-22(24)29-14-19(15-29)17-5-2-1-3-6-17/h1-3,5-6,9-10,13,19,22-24H,4,7-8,11-12,14-16H2,(H,28,31,32)/t22-,23?,24+/m1/s1
InChIKeyOVYTZHPBZLSZRR-BGTNVORWSA-N
XLogP2.85
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 52.85
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

3-[3-oxo-6-[(1S,2R)-2-(3-phenylpyrrolidin-1-yl)cyclopentyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166469050
(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,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
(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-[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-[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-[3-oxo-6-[(1S,2S)-2-[3-[4-(trifluoromethoxy)phenyl]azetidin-1-yl]cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166469045
3-[6-[(1R,2S)-2-(3-cyclopropylazetidin-1-yl)cyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167309956

Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-6-[(1S,2R)-2-(3-phenylazetidin-1-yl)cyclopentyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[3-oxo-6-[(1S,2R)-2-(3-phenylazetidin-1-yl)cyclopentyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167307189) is 3-[3-oxo-6-[(1S,2R)-2-(3-phenylazetidin-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-phenylazetidin-1-yl)cyclopentyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[3-oxo-6-[(1S,2R)-2-(3-phenylazetidin-1-yl)cyclopentyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(O[C@H]4CCC[C@H]4N4CC(c5ccccc5)C4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[3-oxo-6-[(1S,2R)-2-(3-phenylazetidin-1-yl)cyclopentyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is OVYTZHPBZLSZRR-BGTNVORWSA-N. The full InChI is InChI=1S/C27H29N3O4/c31-25-12-11-23(26(32)28-25)30-16-18-13-20(9-10-21(18)27(30)33)34-24-8-4-7-22(24)29-14-19(15-29)17-5-2-1-3-6-17/h1-3,5-6,9-10,13,19,22-24H,4,7-8,11-12,14-16H2,(H,28,31,32)/t22-,23?,24+/m1/s1.
What are the key properties of 3-[3-oxo-6-[(1S,2R)-2-(3-phenylazetidin-1-yl)cyclopentyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[3-oxo-6-[(1S,2R)-2-(3-phenylazetidin-1-yl)cyclopentyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 459.55 g/mol, XLogP of 2.85, 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-phenylazetidin-1-yl)cyclopentyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167307189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).