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

C28H28N4O4 — CID 166426326

IUPAC3-[7-[2-[1-[2-(6-methyl-3-pyridinyl)acetyl]piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCc1ccc(CC(=O)N2CCC(C#Cc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)CC2)cn1
InChIInChI=1S/C28H28N4O4/c1-18-5-6-20(16-29-18)15-26(34)31-13-11-19(12-14-31)7-8-21-3-2-4-22-23(21)17-32(28(22)36)24-9-10-25(33)30-27(24)35/h2-6,16,19,24H,9-15,17H2,1H3,(H,30,33,35)
InChIKeyNYNPXITZFZKHFZ-UHFFFAOYSA-N
MW484.56 g/mol
LogP1.98
Rot. Bonds3

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

3-[7-[2-[1-[2-(6-methyl-3-pyridinyl)acetyl]piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 166426326) has the molecular formula C28H28N4O4 and a molecular weight of 484.56 g/mol. Its IUPAC name is 3-[7-[2-[1-[2-(6-methyl-3-pyridinyl)acetyl]piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-[2-[1-[2-(6-methyl-3-pyridinyl)acetyl]piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID166426326
Molecular FormulaC28H28N4O4
Molecular Weight484.56 g/mol
Exact Mass484.21
IUPAC Name3-[7-[2-[1-[2-(6-methyl-3-pyridinyl)acetyl]piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCc1ccc(CC(=O)N2CCC(C#Cc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)CC2)cn1
InChIInChI=1S/C28H28N4O4/c1-18-5-6-20(16-29-18)15-26(34)31-13-11-19(12-14-31)7-8-21-3-2-4-22-23(21)17-32(28(22)36)24-9-10-25(33)30-27(24)35/h2-6,16,19,24H,9-15,17H2,1H3,(H,30,33,35)
InChIKeyNYNPXITZFZKHFZ-UHFFFAOYSA-N
XLogP1.98
TPSA99.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 51.98
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

3-[7-[2-[1-(3-methyl-4-pyridinyl)piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166426354
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
N-[(1-cyanocyclopropyl)methyl]-4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]piperidine-1-carboxamide
CID 166426395
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-(3-fluorobenzoyl)piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166426293
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-(4-amino-3-methoxybenzoyl)piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 172732200
2-[4-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]piperidine-1-carbonyl]phenyl]benzonitrile
CID 166419018
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-[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-[(E)-3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoyl]piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166428406
3-[3-oxo-7-(2-oxo-2-piperidin-1-ylethyl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171809534

Frequently Asked Questions

What is the IUPAC name of 3-[7-[2-[1-[2-(6-methyl-3-pyridinyl)acetyl]piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 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) is 3-[7-[2-[1-[2-(6-methyl-3-pyridinyl)acetyl]piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[7-[2-[1-[2-(6-methyl-3-pyridinyl)acetyl]piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[7-[2-[1-[2-(6-methyl-3-pyridinyl)acetyl]piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Cc1ccc(CC(=O)N2CCC(C#Cc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)CC2)cn1.
What is the InChIKey of 3-[7-[2-[1-[2-(6-methyl-3-pyridinyl)acetyl]piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is NYNPXITZFZKHFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O4/c1-18-5-6-20(16-29-18)15-26(34)31-13-11-19(12-14-31)7-8-21-3-2-4-22-23(21)17-32(28(22)36)24-9-10-25(33)30-27(24)35/h2-6,16,19,24H,9-15,17H2,1H3,(H,30,33,35).
What are the key properties of 3-[7-[2-[1-[2-(6-methyl-3-pyridinyl)acetyl]piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[7-[2-[1-[2-(6-methyl-3-pyridinyl)acetyl]piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 484.56 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[2-[1-[2-(6-methyl-3-pyridinyl)acetyl]piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 166426326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).