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

C24H26N4O4 — CID 146300207

IUPAC3-[3-oxo-6-[(1S,2S)-2-(pyridin-3-ylmethylamino)cyclopentyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(O[C@H]4CCC[C@@H]4NCc4cccnc4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C24H26N4O4/c29-22-9-8-20(23(30)27-22)28-14-16-11-17(6-7-18(16)24(28)31)32-21-5-1-4-19(21)26-13-15-3-2-10-25-12-15/h2-3,6-7,10-12,19-21,26H,1,4-5,8-9,13-14H2,(H,27,29,30)/t19-,20?,21-/m0/s1
InChIKeyJKTBIZNTQQXWRV-YSTUSHMSSA-N
MW434.50 g/mol
LogP1.93
Rot. Bonds6

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

3-[3-oxo-6-[(1S,2S)-2-(pyridin-3-ylmethylamino)cyclopentyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 146300207) has the molecular formula C24H26N4O4 and a molecular weight of 434.50 g/mol. Its IUPAC name is 3-[3-oxo-6-[(1S,2S)-2-(pyridin-3-ylmethylamino)cyclopentyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[3-oxo-6-[(1S,2S)-2-(pyridin-3-ylmethylamino)cyclopentyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID146300207
Molecular FormulaC24H26N4O4
Molecular Weight434.50 g/mol
Exact Mass434.20
IUPAC Name3-[3-oxo-6-[(1S,2S)-2-(pyridin-3-ylmethylamino)cyclopentyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(O[C@H]4CCC[C@@H]4NCc4cccnc4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C24H26N4O4/c29-22-9-8-20(23(30)27-22)28-14-16-11-17(6-7-18(16)24(28)31)32-21-5-1-4-19(21)26-13-15-3-2-10-25-12-15/h2-3,6-7,10-12,19-21,26H,1,4-5,8-9,13-14H2,(H,27,29,30)/t19-,20?,21-/m0/s1
InChIKeyJKTBIZNTQQXWRV-YSTUSHMSSA-N
XLogP1.93
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 51.93
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

2-(6-methylidene-2-oxopiperidin-3-yl)-5-[(1S,2R)-2-(pyridin-3-ylmethylamino)cyclohexyl]oxy-3H-isoindol-1-one
CID 158076784
3-[3-oxo-6-[(1S,2S)-2-(pyridin-4-ylmethylamino)cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146300323
3-[3-oxo-6-[(1R,2S)-2-(pyridin-4-ylmethylamino)cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione
CID 151773448
3-[6-[1-benzyl-4-(pyridin-3-ylmethylamino)piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 168961687
3-[6-[4-(benzylamino)-1-(pyridin-3-ylmethyl)piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 168961900
3-[6-[(1S,2S)-2-[(1-ethylpyrazol-4-yl)methylamino]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146300145
2-(6-methylidene-2-oxopiperidin-3-yl)-5-[(1R,2S)-2-(pyrimidin-5-ylmethylamino)cyclohexyl]oxy-3H-isoindol-1-one
CID 158037802
3-[6-[(3S,4S)-3-(benzylamino)oxan-4-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146296752
3-[6-[(1R,2S)-2-[(6-methyl-2-pyridinyl)methylamino]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 151329402
3-[6-[(1S,2S)-2-[(4-methoxycyclohexyl)methylamino]cyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146300168
3-[6-[(1S,2R)-2-(2-methylpropylamino)cycloheptyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146300261
3-[6-[(1S,2S)-2-[(4,4-difluorocyclohexyl)methylamino]cyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146300403

Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-6-[(1S,2S)-2-(pyridin-3-ylmethylamino)cyclopentyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[3-oxo-6-[(1S,2S)-2-(pyridin-3-ylmethylamino)cyclopentyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione (CID 146300207) is 3-[3-oxo-6-[(1S,2S)-2-(pyridin-3-ylmethylamino)cyclopentyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[3-oxo-6-[(1S,2S)-2-(pyridin-3-ylmethylamino)cyclopentyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[3-oxo-6-[(1S,2S)-2-(pyridin-3-ylmethylamino)cyclopentyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(O[C@H]4CCC[C@@H]4NCc4cccnc4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[3-oxo-6-[(1S,2S)-2-(pyridin-3-ylmethylamino)cyclopentyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is JKTBIZNTQQXWRV-YSTUSHMSSA-N. The full InChI is InChI=1S/C24H26N4O4/c29-22-9-8-20(23(30)27-22)28-14-16-11-17(6-7-18(16)24(28)31)32-21-5-1-4-19(21)26-13-15-3-2-10-25-12-15/h2-3,6-7,10-12,19-21,26H,1,4-5,8-9,13-14H2,(H,27,29,30)/t19-,20?,21-/m0/s1.
What are the key properties of 3-[3-oxo-6-[(1S,2S)-2-(pyridin-3-ylmethylamino)cyclopentyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[3-oxo-6-[(1S,2S)-2-(pyridin-3-ylmethylamino)cyclopentyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 434.50 g/mol, XLogP of 1.93, 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-3-ylmethylamino)cyclopentyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 146300207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).