3-[6-[3-[2-(4-hydroxypiperidin-1-yl)pyrimidin-4-yl]prop-2-ynoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C25H25N5O5 — CID 134493024

IUPAC3-[6-[3-[2-(4-hydroxypiperidin-1-yl)pyrimidin-4-yl]prop-2-ynoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(OCC#Cc4ccnc(N5CCC(O)CC5)n4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C25H25N5O5/c31-18-8-11-29(12-9-18)25-26-10-7-17(27-25)2-1-13-35-19-3-4-20-16(14-19)15-30(24(20)34)21-5-6-22(32)28-23(21)33/h3-4,7,10,14,18,21,31H,5-6,8-9,11-13,15H2,(H,28,32,33)
InChIKeyKHOZPQIGGBVUER-UHFFFAOYSA-N
MW475.51 g/mol
LogP0.63
Rot. Bonds4

About 3-[6-[3-[2-(4-hydroxypiperidin-1-yl)pyrimidin-4-yl]prop-2-ynoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[3-[2-(4-hydroxypiperidin-1-yl)pyrimidin-4-yl]prop-2-ynoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 134493024) has the molecular formula C25H25N5O5 and a molecular weight of 475.51 g/mol. Its IUPAC name is 3-[6-[3-[2-(4-hydroxypiperidin-1-yl)pyrimidin-4-yl]prop-2-ynoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[3-[2-(4-hydroxypiperidin-1-yl)pyrimidin-4-yl]prop-2-ynoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID134493024
Molecular FormulaC25H25N5O5
Molecular Weight475.51 g/mol
Exact Mass475.19
IUPAC Name3-[6-[3-[2-(4-hydroxypiperidin-1-yl)pyrimidin-4-yl]prop-2-ynoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(OCC#Cc4ccnc(N5CCC(O)CC5)n4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C25H25N5O5/c31-18-8-11-29(12-9-18)25-26-10-7-17(27-25)2-1-13-35-19-3-4-20-16(14-19)15-30(24(20)34)21-5-6-22(32)28-23(21)33/h3-4,7,10,14,18,21,31H,5-6,8-9,11-13,15H2,(H,28,32,33)
InChIKeyKHOZPQIGGBVUER-UHFFFAOYSA-N
XLogP0.63
TPSA124.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.51
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[6-[3-[4-(4-nitrososulfanylpiperidin-1-yl)-6-(trifluoromethyl)-2-pyridinyl]prop-2-ynoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 134492963
3-[6-[2-[3-(5-hydroxy-2-pyridinyl)prop-2-ynoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 134492902
3-[6-(4-hydroxypiperidin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162742094
3-[6-(2-bromoethoxy)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167272836
3-[3-oxo-6-(2-piperidin-1-ylethoxy)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166875832
3-[6-[2-[2-(3-hydroxypropoxy)ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 165380108
3-[6-[(4-methylcyclohexyl)methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155331384
tert-butyl 2-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]acetate
CID 178169099
3-[6-(2-hydroxycyclopentyl)oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146296642
3-[6-[6-(1H-imidazol-2-ylmethylamino)hexoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 156792169
3-[6-[2-[(2R)-1-ethylpyrrolidin-2-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 175297198
3-(3-oxo-6-pyrrolidin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione
CID 166947626

Frequently Asked Questions

What is the IUPAC name of 3-[6-[3-[2-(4-hydroxypiperidin-1-yl)pyrimidin-4-yl]prop-2-ynoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[3-[2-(4-hydroxypiperidin-1-yl)pyrimidin-4-yl]prop-2-ynoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 134493024) is 3-[6-[3-[2-(4-hydroxypiperidin-1-yl)pyrimidin-4-yl]prop-2-ynoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[3-[2-(4-hydroxypiperidin-1-yl)pyrimidin-4-yl]prop-2-ynoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[3-[2-(4-hydroxypiperidin-1-yl)pyrimidin-4-yl]prop-2-ynoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(OCC#Cc4ccnc(N5CCC(O)CC5)n4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[6-[3-[2-(4-hydroxypiperidin-1-yl)pyrimidin-4-yl]prop-2-ynoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is KHOZPQIGGBVUER-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O5/c31-18-8-11-29(12-9-18)25-26-10-7-17(27-25)2-1-13-35-19-3-4-20-16(14-19)15-30(24(20)34)21-5-6-22(32)28-23(21)33/h3-4,7,10,14,18,21,31H,5-6,8-9,11-13,15H2,(H,28,32,33).
What are the key properties of 3-[6-[3-[2-(4-hydroxypiperidin-1-yl)pyrimidin-4-yl]prop-2-ynoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[3-[2-(4-hydroxypiperidin-1-yl)pyrimidin-4-yl]prop-2-ynoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 475.51 g/mol, XLogP of 0.63, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[3-[2-(4-hydroxypiperidin-1-yl)pyrimidin-4-yl]prop-2-ynoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 134493024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).