3-[6-[(3S,4S)-3-(benzylamino)oxan-4-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C25H27N3O5 — CID 146296752

IUPAC3-[6-[(3S,4S)-3-(benzylamino)oxan-4-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(O[C@H]4CCOC[C@@H]4NCc4ccccc4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C25H27N3O5/c29-23-9-8-21(24(30)27-23)28-14-17-12-18(6-7-19(17)25(28)31)33-22-10-11-32-15-20(22)26-13-16-4-2-1-3-5-16/h1-7,12,20-22,26H,8-11,13-15H2,(H,27,29,30)/t20-,21?,22-/m0/s1
InChIKeyKHCJZVSGHWPJGJ-NHNZYLEHSA-N
MW449.51 g/mol
LogP1.77
Rot. Bonds6

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

3-[6-[(3S,4S)-3-(benzylamino)oxan-4-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 146296752) has the molecular formula C25H27N3O5 and a molecular weight of 449.51 g/mol. Its IUPAC name is 3-[6-[(3S,4S)-3-(benzylamino)oxan-4-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[(3S,4S)-3-(benzylamino)oxan-4-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID146296752
Molecular FormulaC25H27N3O5
Molecular Weight449.51 g/mol
Exact Mass449.20
IUPAC Name3-[6-[(3S,4S)-3-(benzylamino)oxan-4-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(O[C@H]4CCOC[C@@H]4NCc4ccccc4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C25H27N3O5/c29-23-9-8-21(24(30)27-23)28-14-17-12-18(6-7-19(17)25(28)31)33-22-10-11-32-15-20(22)26-13-16-4-2-1-3-5-16/h1-7,12,20-22,26H,8-11,13-15H2,(H,27,29,30)/t20-,21?,22-/m0/s1
InChIKeyKHCJZVSGHWPJGJ-NHNZYLEHSA-N
XLogP1.77
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 51.77
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

[(3S,4S)-4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]oxan-3-yl]carbamic acid
CID 146296881
3-[6-[(3R,4R)-4-(benzylamino)-1-cyclopropylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169012612
3-[6-[(3S,4S)-4-(benzylamino)-1-ethylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 168961894
3-[3-oxo-6-[(1S,2S)-2-(pyridin-3-ylmethylamino)cyclopentyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146300207
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-4-ylmethylamino)cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146300323
3-[6-[4-(benzylamino)-1-[(1R)-1-phenylethyl]piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 168961918
3-[6-[(3R,4R)-4-(benzylamino)-1-[(3,5-difluorophenyl)methyl]piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 168961846
3-[6-[(3S,4S)-4-(benzylamino)-1-[(3,5-difluorophenyl)methyl]piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 168961823
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,2R)-2-(oxan-4-ylmethylamino)cycloheptyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146296771
3-[6-[(3S,4S)-4-(benzylamino)-1-[(2-chlorophenyl)methyl]piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 168961873

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(3S,4S)-3-(benzylamino)oxan-4-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[(3S,4S)-3-(benzylamino)oxan-4-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 146296752) is 3-[6-[(3S,4S)-3-(benzylamino)oxan-4-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[(3S,4S)-3-(benzylamino)oxan-4-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[(3S,4S)-3-(benzylamino)oxan-4-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(O[C@H]4CCOC[C@@H]4NCc4ccccc4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[6-[(3S,4S)-3-(benzylamino)oxan-4-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is KHCJZVSGHWPJGJ-NHNZYLEHSA-N. The full InChI is InChI=1S/C25H27N3O5/c29-23-9-8-21(24(30)27-23)28-14-17-12-18(6-7-19(17)25(28)31)33-22-10-11-32-15-20(22)26-13-16-4-2-1-3-5-16/h1-7,12,20-22,26H,8-11,13-15H2,(H,27,29,30)/t20-,21?,22-/m0/s1.
What are the key properties of 3-[6-[(3S,4S)-3-(benzylamino)oxan-4-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[(3S,4S)-3-(benzylamino)oxan-4-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 449.51 g/mol, XLogP of 1.77, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(3S,4S)-3-(benzylamino)oxan-4-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 146296752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).