3-[6-[2-(2-tert-butyl-1-piperidin-4-ylpiperidin-4-yl)ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C29H38N4O3 — CID 175971441

IUPAC3-[6-[2-(2-tert-butyl-1-piperidin-4-ylpiperidin-4-yl)ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCC(C)(C)C1CC(C#Cc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)CCN1C1CCNCC1
InChIInChI=1S/C29H38N4O3/c1-29(2,3)25-17-20(12-15-32(25)22-10-13-30-14-11-22)5-4-19-6-7-23-21(16-19)18-33(28(23)36)24-8-9-26(34)31-27(24)35/h6-7,16,20,22,24-25,30H,8-15,17-18H2,1-3H3,(H,31,34,35)
InChIKeyQIRYHSZOUVMSSB-UHFFFAOYSA-N
MW490.65 g/mol
LogP2.68
Rot. Bonds2

About 3-[6-[2-(2-tert-butyl-1-piperidin-4-ylpiperidin-4-yl)ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[2-(2-tert-butyl-1-piperidin-4-ylpiperidin-4-yl)ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 175971441) has the molecular formula C29H38N4O3 and a molecular weight of 490.65 g/mol. Its IUPAC name is 3-[6-[2-(2-tert-butyl-1-piperidin-4-ylpiperidin-4-yl)ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[2-(2-tert-butyl-1-piperidin-4-ylpiperidin-4-yl)ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID175971441
Molecular FormulaC29H38N4O3
Molecular Weight490.65 g/mol
Exact Mass490.29
IUPAC Name3-[6-[2-(2-tert-butyl-1-piperidin-4-ylpiperidin-4-yl)ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCC(C)(C)C1CC(C#Cc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)CCN1C1CCNCC1
InChIInChI=1S/C29H38N4O3/c1-29(2,3)25-17-20(12-15-32(25)22-10-13-30-14-11-22)5-4-19-6-7-23-21(16-19)18-33(28(23)36)24-8-9-26(34)31-27(24)35/h6-7,16,20,22,24-25,30H,8-15,17-18H2,1-3H3,(H,31,34,35)
InChIKeyQIRYHSZOUVMSSB-UHFFFAOYSA-N
XLogP2.68
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.65
LogP ≤ 52.68
H-Bond Donors ≤ 52
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

tert-butyl 2-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]ethynyl]piperidin-1-yl]acetate
CID 171508905
3-[3-oxo-6-(3-piperazin-1-ylprop-1-ynyl)-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride
CID 171508952
3-[3-oxo-6-(4-piperidin-4-ylpiperazin-1-yl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 135216805
3-[6-(3-bromoprop-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 134489375
3-[6-(3-tert-butyl-4-methylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162504374
(3S)-3-[6-(4-tert-butylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 176841784
(3S)-3-[6-(3-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 176841863
(3R)-3-[6-(3-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 176841649
3-(3-oxo-6-pyrrolidin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione
CID 166947626
3-(3-oxo-6-piperidin-4-yloxy-1H-isoindol-2-yl)piperidine-2,6-dione
CID 134413864
2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]ethynyl azetidine-1-carboxylate
CID 171772382
tert-butyl 4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazine-1-carboxylate;3-(3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione;hydrochloride
CID 158727353

Frequently Asked Questions

What is the IUPAC name of 3-[6-[2-(2-tert-butyl-1-piperidin-4-ylpiperidin-4-yl)ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[2-(2-tert-butyl-1-piperidin-4-ylpiperidin-4-yl)ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 175971441) is 3-[6-[2-(2-tert-butyl-1-piperidin-4-ylpiperidin-4-yl)ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[2-(2-tert-butyl-1-piperidin-4-ylpiperidin-4-yl)ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[2-(2-tert-butyl-1-piperidin-4-ylpiperidin-4-yl)ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CC(C)(C)C1CC(C#Cc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)CCN1C1CCNCC1.
What is the InChIKey of 3-[6-[2-(2-tert-butyl-1-piperidin-4-ylpiperidin-4-yl)ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is QIRYHSZOUVMSSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O3/c1-29(2,3)25-17-20(12-15-32(25)22-10-13-30-14-11-22)5-4-19-6-7-23-21(16-19)18-33(28(23)36)24-8-9-26(34)31-27(24)35/h6-7,16,20,22,24-25,30H,8-15,17-18H2,1-3H3,(H,31,34,35).
What are the key properties of 3-[6-[2-(2-tert-butyl-1-piperidin-4-ylpiperidin-4-yl)ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[2-(2-tert-butyl-1-piperidin-4-ylpiperidin-4-yl)ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 490.65 g/mol, XLogP of 2.68, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[2-(2-tert-butyl-1-piperidin-4-ylpiperidin-4-yl)ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 175971441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).