3-[6-[3-[1-(cyclohexanecarbonyl)piperidin-4-yl]oxyprop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C28H33N3O5 — CID 177052347

IUPAC3-[6-[3-[1-(cyclohexanecarbonyl)piperidin-4-yl]oxyprop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(C#CCOC4CCN(C(=O)C5CCCCC5)CC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C28H33N3O5/c32-25-11-10-24(26(33)29-25)31-18-21-17-19(8-9-23(21)28(31)35)5-4-16-36-22-12-14-30(15-13-22)27(34)20-6-2-1-3-7-20/h8-9,17,20,22,24H,1-3,6-7,10-16,18H2,(H,29,32,33)
InChIKeyHAPBSGBVYGUMCL-UHFFFAOYSA-N
MW491.59 g/mol
LogP2.39
Rot. Bonds4

About 3-[6-[3-[1-(cyclohexanecarbonyl)piperidin-4-yl]oxyprop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[3-[1-(cyclohexanecarbonyl)piperidin-4-yl]oxyprop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 177052347) has the molecular formula C28H33N3O5 and a molecular weight of 491.59 g/mol. Its IUPAC name is 3-[6-[3-[1-(cyclohexanecarbonyl)piperidin-4-yl]oxyprop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[3-[1-(cyclohexanecarbonyl)piperidin-4-yl]oxyprop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID177052347
Molecular FormulaC28H33N3O5
Molecular Weight491.59 g/mol
Exact Mass491.24
IUPAC Name3-[6-[3-[1-(cyclohexanecarbonyl)piperidin-4-yl]oxyprop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(C#CCOC4CCN(C(=O)C5CCCCC5)CC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C28H33N3O5/c32-25-11-10-24(26(33)29-25)31-18-21-17-19(8-9-23(21)28(31)35)5-4-16-36-22-12-14-30(15-13-22)27(34)20-6-2-1-3-7-20/h8-9,17,20,22,24H,1-3,6-7,10-16,18H2,(H,29,32,33)
InChIKeyHAPBSGBVYGUMCL-UHFFFAOYSA-N
XLogP2.39
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.59
LogP ≤ 52.39
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-[6-(3-bromoprop-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 134489375
2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]ethynyl azetidine-1-carboxylate
CID 171772382
3-[6-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]prop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 165369374
2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]prop-2-ynoxy]ethoxy]ethoxy]ethylcarbamic acid
CID 170309836
3-[3-oxo-6-[(2S)-2-[3-(piperidine-1-carbonyl)azetidin-1-yl]cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione
CID 177087676
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-[1-(piperidine-4-carbonyl)piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 172590709
3-[6-[3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]prop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;N-propan-2-ylidenehydroxylamine
CID 176700072
3-[3-oxo-6-(2-oxo-2-piperidin-1-ylethyl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 176616040
3-[6-[3-[1-[1-[3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidine-4-carbonyl]piperidin-4-yl]oxyprop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 177052590
tert-butyl 4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidine-1-carbonyl]piperidine-1-carboxylate
CID 172592088
tert-butyl 2-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]ethynyl]piperidin-1-yl]acetate
CID 171508905

Frequently Asked Questions

What is the IUPAC name of 3-[6-[3-[1-(cyclohexanecarbonyl)piperidin-4-yl]oxyprop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[3-[1-(cyclohexanecarbonyl)piperidin-4-yl]oxyprop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 177052347) is 3-[6-[3-[1-(cyclohexanecarbonyl)piperidin-4-yl]oxyprop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[3-[1-(cyclohexanecarbonyl)piperidin-4-yl]oxyprop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[3-[1-(cyclohexanecarbonyl)piperidin-4-yl]oxyprop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(C#CCOC4CCN(C(=O)C5CCCCC5)CC4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[6-[3-[1-(cyclohexanecarbonyl)piperidin-4-yl]oxyprop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is HAPBSGBVYGUMCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O5/c32-25-11-10-24(26(33)29-25)31-18-21-17-19(8-9-23(21)28(31)35)5-4-16-36-22-12-14-30(15-13-22)27(34)20-6-2-1-3-7-20/h8-9,17,20,22,24H,1-3,6-7,10-16,18H2,(H,29,32,33).
What are the key properties of 3-[6-[3-[1-(cyclohexanecarbonyl)piperidin-4-yl]oxyprop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[3-[1-(cyclohexanecarbonyl)piperidin-4-yl]oxyprop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 491.59 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[3-[1-(cyclohexanecarbonyl)piperidin-4-yl]oxyprop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 177052347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).