3-[6-[(1S,2S)-2-[(3-hydroxy-3-methylbutyl)amino]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C24H33N3O5 — CID 146296772

IUPAC3-[6-[(1S,2S)-2-[(3-hydroxy-3-methylbutyl)amino]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCC(C)(O)CCN[C@H]1CCCC[C@@H]1Oc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C24H33N3O5/c1-24(2,31)11-12-25-18-5-3-4-6-20(18)32-16-7-8-17-15(13-16)14-27(23(17)30)19-9-10-21(28)26-22(19)29/h7-8,13,18-20,25,31H,3-6,9-12,14H2,1-2H3,(H,26,28,29)/t18-,19?,20-/m0/s1
InChIKeySMVSYULSCWGSHR-WMEOFMBSSA-N
MW443.54 g/mol
LogP1.89
Rot. Bonds7

About 3-[6-[(1S,2S)-2-[(3-hydroxy-3-methylbutyl)amino]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[(1S,2S)-2-[(3-hydroxy-3-methylbutyl)amino]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 146296772) has the molecular formula C24H33N3O5 and a molecular weight of 443.54 g/mol. Its IUPAC name is 3-[6-[(1S,2S)-2-[(3-hydroxy-3-methylbutyl)amino]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[(1S,2S)-2-[(3-hydroxy-3-methylbutyl)amino]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID146296772
Molecular FormulaC24H33N3O5
Molecular Weight443.54 g/mol
Exact Mass443.24
IUPAC Name3-[6-[(1S,2S)-2-[(3-hydroxy-3-methylbutyl)amino]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCC(C)(O)CCN[C@H]1CCCC[C@@H]1Oc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C24H33N3O5/c1-24(2,31)11-12-25-18-5-3-4-6-20(18)32-16-7-8-17-15(13-16)14-27(23(17)30)19-9-10-21(28)26-22(19)29/h7-8,13,18-20,25,31H,3-6,9-12,14H2,1-2H3,(H,26,28,29)/t18-,19?,20-/m0/s1
InChIKeySMVSYULSCWGSHR-WMEOFMBSSA-N
XLogP1.89
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.54
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[(1S,2S)-2-[(3-hydroxy-3-methylbutyl)amino]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[(1S,2S)-2-[(3-hydroxy-3-methylbutyl)amino]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 146296772) is 3-[6-[(1S,2S)-2-[(3-hydroxy-3-methylbutyl)amino]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[(1S,2S)-2-[(3-hydroxy-3-methylbutyl)amino]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[(1S,2S)-2-[(3-hydroxy-3-methylbutyl)amino]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CC(C)(O)CCN[C@H]1CCCC[C@@H]1Oc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of 3-[6-[(1S,2S)-2-[(3-hydroxy-3-methylbutyl)amino]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is SMVSYULSCWGSHR-WMEOFMBSSA-N. The full InChI is InChI=1S/C24H33N3O5/c1-24(2,31)11-12-25-18-5-3-4-6-20(18)32-16-7-8-17-15(13-16)14-27(23(17)30)19-9-10-21(28)26-22(19)29/h7-8,13,18-20,25,31H,3-6,9-12,14H2,1-2H3,(H,26,28,29)/t18-,19?,20-/m0/s1.
What are the key properties of 3-[6-[(1S,2S)-2-[(3-hydroxy-3-methylbutyl)amino]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[(1S,2S)-2-[(3-hydroxy-3-methylbutyl)amino]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 443.54 g/mol, XLogP of 1.89, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(1S,2S)-2-[(3-hydroxy-3-methylbutyl)amino]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 146296772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).