3-[3-oxo-6-[(1S,2S)-2-(pyridin-4-ylmethylamino)cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione

C25H28N4O4 — CID 146300323

IUPAC3-[3-oxo-6-[(1S,2S)-2-(pyridin-4-ylmethylamino)cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(O[C@H]4CCCC[C@@H]4NCc4ccncc4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C25H28N4O4/c30-23-8-7-21(24(31)28-23)29-15-17-13-18(5-6-19(17)25(29)32)33-22-4-2-1-3-20(22)27-14-16-9-11-26-12-10-16/h5-6,9-13,20-22,27H,1-4,7-8,14-15H2,(H,28,30,31)/t20-,21?,22-/m0/s1
InChIKeyRTBLGMBETDQMPB-NHNZYLEHSA-N
MW448.52 g/mol
LogP2.32
Rot. Bonds6

About 3-[3-oxo-6-[(1S,2S)-2-(pyridin-4-ylmethylamino)cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione

3-[3-oxo-6-[(1S,2S)-2-(pyridin-4-ylmethylamino)cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 146300323) has the molecular formula C25H28N4O4 and a molecular weight of 448.52 g/mol. Its IUPAC name is 3-[3-oxo-6-[(1S,2S)-2-(pyridin-4-ylmethylamino)cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[3-oxo-6-[(1S,2S)-2-(pyridin-4-ylmethylamino)cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID146300323
Molecular FormulaC25H28N4O4
Molecular Weight448.52 g/mol
Exact Mass448.21
IUPAC Name3-[3-oxo-6-[(1S,2S)-2-(pyridin-4-ylmethylamino)cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(O[C@H]4CCCC[C@@H]4NCc4ccncc4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C25H28N4O4/c30-23-8-7-21(24(31)28-23)29-15-17-13-18(5-6-19(17)25(29)32)33-22-4-2-1-3-20(22)27-14-16-9-11-26-12-10-16/h5-6,9-13,20-22,27H,1-4,7-8,14-15H2,(H,28,30,31)/t20-,21?,22-/m0/s1
InChIKeyRTBLGMBETDQMPB-NHNZYLEHSA-N
XLogP2.32
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[3-oxo-6-[(1R,2S)-2-(pyridin-4-ylmethylamino)cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione
CID 151773448
3-[3-oxo-6-[(1S,2S)-2-(pyridin-3-ylmethylamino)cyclopentyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146300207
3-[6-[(1S,2S)-2-[(1-ethylpyrazol-4-yl)methylamino]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146300145
3-[6-[(1S,2R)-2-(2-methylpropylamino)cycloheptyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146300261
3-[6-[(1R,2S)-2-[(6-methyl-2-pyridinyl)methylamino]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 151329402
2-(6-methylidene-2-oxopiperidin-3-yl)-5-[(1R,2S)-2-(pyrimidin-5-ylmethylamino)cyclohexyl]oxy-3H-isoindol-1-one
CID 158037802
2-(6-methylidene-2-oxopiperidin-3-yl)-5-[(1S,2R)-2-(pyridin-3-ylmethylamino)cyclohexyl]oxy-3H-isoindol-1-one
CID 158076784
2-(2-hydroxy-6-oxo-4,5-dihydro-3H-pyridin-1-ium-3-yl)-5-[(1R,2S)-2-(pyridin-4-ylmethylamino)cyclopentyl]oxy-3H-isoindol-1-one
CID 163481351
3-[6-[(1S,2R)-2-(oxan-4-ylmethylamino)cycloheptyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146296771
3-[6-[(1S,2S)-2-[(4-methoxycyclohexyl)methylamino]cyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146300168
3-[3-oxo-6-[(1S,2S)-2-[[1-(trifluoromethyl)cyclopropyl]methylamino]cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146300305
3-[6-[[[(1R,2S)-2-methoxycyclohexyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 168960686

Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-6-[(1S,2S)-2-(pyridin-4-ylmethylamino)cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[3-oxo-6-[(1S,2S)-2-(pyridin-4-ylmethylamino)cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione (CID 146300323) is 3-[3-oxo-6-[(1S,2S)-2-(pyridin-4-ylmethylamino)cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[3-oxo-6-[(1S,2S)-2-(pyridin-4-ylmethylamino)cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[3-oxo-6-[(1S,2S)-2-(pyridin-4-ylmethylamino)cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(O[C@H]4CCCC[C@@H]4NCc4ccncc4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[3-oxo-6-[(1S,2S)-2-(pyridin-4-ylmethylamino)cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is RTBLGMBETDQMPB-NHNZYLEHSA-N. The full InChI is InChI=1S/C25H28N4O4/c30-23-8-7-21(24(31)28-23)29-15-17-13-18(5-6-19(17)25(29)32)33-22-4-2-1-3-20(22)27-14-16-9-11-26-12-10-16/h5-6,9-13,20-22,27H,1-4,7-8,14-15H2,(H,28,30,31)/t20-,21?,22-/m0/s1.
What are the key properties of 3-[3-oxo-6-[(1S,2S)-2-(pyridin-4-ylmethylamino)cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[3-oxo-6-[(1S,2S)-2-(pyridin-4-ylmethylamino)cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 448.52 g/mol, XLogP of 2.32, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-oxo-6-[(1S,2S)-2-(pyridin-4-ylmethylamino)cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 146300323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).