3-[6-[(3R,6S)-6-methyl-1-propan-2-ylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride

C22H30ClN3O4 — CID 166154247

IUPAC3-[6-[(3R,6S)-6-methyl-1-propan-2-ylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride
SMILESCC(C)N1C[C@H](Oc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)CC[C@@H]1C.Cl
InChIInChI=1S/C22H29N3O4.ClH/c1-13(2)24-12-17(5-4-14(24)3)29-16-6-7-18-15(10-16)11-25(22(18)28)19-8-9-20(26)23-21(19)27;/h6-7,10,13-14,17,19H,4-5,8-9,11-12H2,1-3H3,(H,23,26,27);1H/t14-,17+,19?;/m0./s1
InChIKeyLYKABRIZYNHTFD-AVSMTXRLSA-N
MW435.95 g/mol
LogP2.51
Rot. Bonds4

About 3-[6-[(3R,6S)-6-methyl-1-propan-2-ylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride

3-[6-[(3R,6S)-6-methyl-1-propan-2-ylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride (PubChem CID 166154247) has the molecular formula C22H30ClN3O4 and a molecular weight of 435.95 g/mol. Its IUPAC name is 3-[6-[(3R,6S)-6-methyl-1-propan-2-ylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride.

Molecular Properties

Compound Name3-[6-[(3R,6S)-6-methyl-1-propan-2-ylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride
PubChem CID166154247
Molecular FormulaC22H30ClN3O4
Molecular Weight435.95 g/mol
Exact Mass435.19
IUPAC Name3-[6-[(3R,6S)-6-methyl-1-propan-2-ylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride
SMILESCC(C)N1C[C@H](Oc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)CC[C@@H]1C.Cl
InChIInChI=1S/C22H29N3O4.ClH/c1-13(2)24-12-17(5-4-14(24)3)29-16-6-7-18-15(10-16)11-25(22(18)28)19-8-9-20(26)23-21(19)27;/h6-7,10,13-14,17,19H,4-5,8-9,11-12H2,1-3H3,(H,23,26,27);1H/t14-,17+,19?;/m0./s1
InChIKeyLYKABRIZYNHTFD-AVSMTXRLSA-N
XLogP2.51
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.95
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[6-[(3R,6S)-1-acetyl-6-methylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166154286
3-(6-cyclopentyloxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;ethane
CID 153391942
3-(6-cyclopentyloxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 146300156
3-(6-cyclohexyloxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;ethane
CID 153391960
3-[6-[1-(2-methylpropyl)piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 168961803
3-[6-[(3R,5R)-1,5-dimethylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166154234
3-(3-oxo-6-piperidin-4-yloxy-1H-isoindol-2-yl)piperidine-2,6-dione
CID 134413864
3-[6-[(3R,5R)-5-ethoxy-1-(2-methylpropyl)piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166154269
3-[6-[(3R,5R)-5-ethoxypiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166154242
3-[6-[(3S,5R)-1-ethyl-5-methylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166591931
3-[6-[(1S)-2-methylcyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170104196
3-[6-[2-(3-methoxyazetidin-1-yl)cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146296848

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(3R,6S)-6-methyl-1-propan-2-ylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride?
The IUPAC name of 3-[6-[(3R,6S)-6-methyl-1-propan-2-ylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride (CID 166154247) is 3-[6-[(3R,6S)-6-methyl-1-propan-2-ylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride.
What is the SMILES notation for 3-[6-[(3R,6S)-6-methyl-1-propan-2-ylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride?
The canonical SMILES for 3-[6-[(3R,6S)-6-methyl-1-propan-2-ylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride is CC(C)N1C[C@H](Oc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)CC[C@@H]1C.Cl.
What is the InChIKey of 3-[6-[(3R,6S)-6-methyl-1-propan-2-ylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride?
The InChIKey is LYKABRIZYNHTFD-AVSMTXRLSA-N. The full InChI is InChI=1S/C22H29N3O4.ClH/c1-13(2)24-12-17(5-4-14(24)3)29-16-6-7-18-15(10-16)11-25(22(18)28)19-8-9-20(26)23-21(19)27;/h6-7,10,13-14,17,19H,4-5,8-9,11-12H2,1-3H3,(H,23,26,27);1H/t14-,17+,19?;/m0./s1.
What are the key properties of 3-[6-[(3R,6S)-6-methyl-1-propan-2-ylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride?
3-[6-[(3R,6S)-6-methyl-1-propan-2-ylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride has a molecular weight of 435.95 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(3R,6S)-6-methyl-1-propan-2-ylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride is sourced from PubChem (CID 166154247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).