3-[3-oxo-6-[4-[(3-thiophen-3-ylazetidin-1-yl)methyl]-2-pyridinyl]-1H-isoindol-2-yl]piperidine-2,6-dione

C26H24N4O3S — CID 170649427

IUPAC3-[3-oxo-6-[4-[(3-thiophen-3-ylazetidin-1-yl)methyl]-2-pyridinyl]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(-c4cc(CN5CC(c6ccsc6)C5)ccn4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C26H24N4O3S/c31-24-4-3-23(25(32)28-24)30-14-19-10-17(1-2-21(19)26(30)33)22-9-16(5-7-27-22)11-29-12-20(13-29)18-6-8-34-15-18/h1-2,5-10,15,20,23H,3-4,11-14H2,(H,28,31,32)
InChIKeyYUYOKCAFQGKCIC-UHFFFAOYSA-N
MW472.57 g/mol
LogP3.17
Rot. Bonds5

About 3-[3-oxo-6-[4-[(3-thiophen-3-ylazetidin-1-yl)methyl]-2-pyridinyl]-1H-isoindol-2-yl]piperidine-2,6-dione

3-[3-oxo-6-[4-[(3-thiophen-3-ylazetidin-1-yl)methyl]-2-pyridinyl]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 170649427) has the molecular formula C26H24N4O3S and a molecular weight of 472.57 g/mol. Its IUPAC name is 3-[3-oxo-6-[4-[(3-thiophen-3-ylazetidin-1-yl)methyl]-2-pyridinyl]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[3-oxo-6-[4-[(3-thiophen-3-ylazetidin-1-yl)methyl]-2-pyridinyl]-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID170649427
Molecular FormulaC26H24N4O3S
Molecular Weight472.57 g/mol
Exact Mass472.16
IUPAC Name3-[3-oxo-6-[4-[(3-thiophen-3-ylazetidin-1-yl)methyl]-2-pyridinyl]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(-c4cc(CN5CC(c6ccsc6)C5)ccn4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C26H24N4O3S/c31-24-4-3-23(25(32)28-24)30-14-19-10-17(1-2-21(19)26(30)33)22-9-16(5-7-27-22)11-29-12-20(13-29)18-6-8-34-15-18/h1-2,5-10,15,20,23H,3-4,11-14H2,(H,28,31,32)
InChIKeyYUYOKCAFQGKCIC-UHFFFAOYSA-N
XLogP3.17
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 53.17
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-[6-[4-[[3-(aminomethyl)azetidin-1-yl]methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 165403405
3-[6-[4-[[3-(aminomethyl)azetidin-1-yl]methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride
CID 170695390
3-[6-[4-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170649435
3-[6-[4-[[6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170649555
[1-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4-pyridinyl]methyl]azetidin-3-yl]methanesulfinate
CID 174189129
3-[6-[4-[[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 174189190
3-[3-oxo-6-[4-(spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylmethyl)-2-pyridinyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170649426
(3S)-3-[6-[4-[(5-hydroxy-1H-cyclopenta[c]pyrrol-2-yl)methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 175508787
3-[6-[5-chloro-4-[[3-(3,4-difluorophenyl)azetidin-1-yl]methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 165403323
tert-butyl N-[4-[[7-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4-pyridinyl]methyl]-7-azaspiro[3.5]nonan-2-yl]oxy]phenyl]carbamate
CID 165403375
3-[6-[[(1S,5R)-6-amino-3-azabicyclo[3.1.1]heptan-3-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167716957
3-[6-[[3-(azetidin-3-ylmethyl)azetidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167727588

Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-6-[4-[(3-thiophen-3-ylazetidin-1-yl)methyl]-2-pyridinyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[3-oxo-6-[4-[(3-thiophen-3-ylazetidin-1-yl)methyl]-2-pyridinyl]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 170649427) is 3-[3-oxo-6-[4-[(3-thiophen-3-ylazetidin-1-yl)methyl]-2-pyridinyl]-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[3-oxo-6-[4-[(3-thiophen-3-ylazetidin-1-yl)methyl]-2-pyridinyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[3-oxo-6-[4-[(3-thiophen-3-ylazetidin-1-yl)methyl]-2-pyridinyl]-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(-c4cc(CN5CC(c6ccsc6)C5)ccn4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[3-oxo-6-[4-[(3-thiophen-3-ylazetidin-1-yl)methyl]-2-pyridinyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is YUYOKCAFQGKCIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O3S/c31-24-4-3-23(25(32)28-24)30-14-19-10-17(1-2-21(19)26(30)33)22-9-16(5-7-27-22)11-29-12-20(13-29)18-6-8-34-15-18/h1-2,5-10,15,20,23H,3-4,11-14H2,(H,28,31,32).
What are the key properties of 3-[3-oxo-6-[4-[(3-thiophen-3-ylazetidin-1-yl)methyl]-2-pyridinyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[3-oxo-6-[4-[(3-thiophen-3-ylazetidin-1-yl)methyl]-2-pyridinyl]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 472.57 g/mol, XLogP of 3.17, 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-[4-[(3-thiophen-3-ylazetidin-1-yl)methyl]-2-pyridinyl]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 170649427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).