3-[7-[2-[1-(3-methyl-4-pyridinyl)piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C26H26N4O3 — CID 166426354

IUPAC3-[7-[2-[1-(3-methyl-4-pyridinyl)piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCc1cnccc1N1CCC(C#Cc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)CC1
InChIInChI=1S/C26H26N4O3/c1-17-15-27-12-9-22(17)29-13-10-18(11-14-29)5-6-19-3-2-4-20-21(19)16-30(26(20)33)23-7-8-24(31)28-25(23)32/h2-4,9,12,15,18,23H,7-8,10-11,13-14,16H2,1H3,(H,28,31,32)
InChIKeyPCBWRZRREYIVGT-UHFFFAOYSA-N
MW442.52 g/mol
LogP2.42
Rot. Bonds2

About 3-[7-[2-[1-(3-methyl-4-pyridinyl)piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[2-[1-(3-methyl-4-pyridinyl)piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 166426354) has the molecular formula C26H26N4O3 and a molecular weight of 442.52 g/mol. Its IUPAC name is 3-[7-[2-[1-(3-methyl-4-pyridinyl)piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-[2-[1-(3-methyl-4-pyridinyl)piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID166426354
Molecular FormulaC26H26N4O3
Molecular Weight442.52 g/mol
Exact Mass442.20
IUPAC Name3-[7-[2-[1-(3-methyl-4-pyridinyl)piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCc1cnccc1N1CCC(C#Cc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)CC1
InChIInChI=1S/C26H26N4O3/c1-17-15-27-12-9-22(17)29-13-10-18(11-14-29)5-6-19-3-2-4-20-21(19)16-30(26(20)33)23-7-8-24(31)28-25(23)32/h2-4,9,12,15,18,23H,7-8,10-11,13-14,16H2,1H3,(H,28,31,32)
InChIKeyPCBWRZRREYIVGT-UHFFFAOYSA-N
XLogP2.42
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]-N-methylpiperidine-1-sulfonamide
CID 167833547
3-[7-[2-[1-(3-aminoquinoxalin-2-yl)piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166426338
3-[7-[2-[1-[2-(6-methyl-3-pyridinyl)acetyl]piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166426326
4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]-N-(4-methyl-2-pyridinyl)piperidine-1-carboxamide
CID 167990796
3-[7-[2-[1-(3-fluorobenzoyl)piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166426293
3-[7-(3,3-dimethylbut-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162486102
3-[7-(3-deuterioprop-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 175758337
3-[7-[2-[1-[(1-methyl-2-oxo-4-pyridinyl)methyl]piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166426379
3-[7-(3-aminoprop-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride
CID 155292346
2-[4-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]piperidine-1-carbonyl]phenyl]benzonitrile
CID 166419018
N-[3-(dimethylamino)propyl]-4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]piperidine-1-carboxamide
CID 166426372
3-[7-[2-[1-(4-amino-3-methoxybenzoyl)piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 172732200

Frequently Asked Questions

What is the IUPAC name of 3-[7-[2-[1-(3-methyl-4-pyridinyl)piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[7-[2-[1-(3-methyl-4-pyridinyl)piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 166426354) is 3-[7-[2-[1-(3-methyl-4-pyridinyl)piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[7-[2-[1-(3-methyl-4-pyridinyl)piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[7-[2-[1-(3-methyl-4-pyridinyl)piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Cc1cnccc1N1CCC(C#Cc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)CC1.
What is the InChIKey of 3-[7-[2-[1-(3-methyl-4-pyridinyl)piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is PCBWRZRREYIVGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3/c1-17-15-27-12-9-22(17)29-13-10-18(11-14-29)5-6-19-3-2-4-20-21(19)16-30(26(20)33)23-7-8-24(31)28-25(23)32/h2-4,9,12,15,18,23H,7-8,10-11,13-14,16H2,1H3,(H,28,31,32).
What are the key properties of 3-[7-[2-[1-(3-methyl-4-pyridinyl)piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[7-[2-[1-(3-methyl-4-pyridinyl)piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 442.52 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[2-[1-(3-methyl-4-pyridinyl)piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 166426354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).