2-[(2S)-1-(4-benzylpiperidin-1-yl)-4-methyl-1-oxopentan-2-yl]isoindole-1,3-dione

C26H30N2O3 — CID 118729481

IUPAC2-[(2S)-1-(4-benzylpiperidin-1-yl)-4-methyl-1-oxopentan-2-yl]isoindole-1,3-dione
SMILESCC(C)C[C@@H](C(=O)N1CCC(Cc2ccccc2)CC1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C26H30N2O3/c1-18(2)16-23(28-24(29)21-10-6-7-11-22(21)25(28)30)26(31)27-14-12-20(13-15-27)17-19-8-4-3-5-9-19/h3-11,18,20,23H,12-17H2,1-2H3/t23-/m0/s1
InChIKeyOFXMLMQDYGWYCA-QHCPKHFHSA-N
MW418.54 g/mol
LogP4.18
Rot. Bonds6

About 2-[(2S)-1-(4-benzylpiperidin-1-yl)-4-methyl-1-oxopentan-2-yl]isoindole-1,3-dione

2-[(2S)-1-(4-benzylpiperidin-1-yl)-4-methyl-1-oxopentan-2-yl]isoindole-1,3-dione (PubChem CID 118729481) has the molecular formula C26H30N2O3 and a molecular weight of 418.54 g/mol. Its IUPAC name is 2-[(2S)-1-(4-benzylpiperidin-1-yl)-4-methyl-1-oxopentan-2-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(2S)-1-(4-benzylpiperidin-1-yl)-4-methyl-1-oxopentan-2-yl]isoindole-1,3-dione
PubChem CID118729481
Molecular FormulaC26H30N2O3
Molecular Weight418.54 g/mol
Exact Mass418.23
IUPAC Name2-[(2S)-1-(4-benzylpiperidin-1-yl)-4-methyl-1-oxopentan-2-yl]isoindole-1,3-dione
SMILESCC(C)C[C@@H](C(=O)N1CCC(Cc2ccccc2)CC1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C26H30N2O3/c1-18(2)16-23(28-24(29)21-10-6-7-11-22(21)25(28)30)26(31)27-14-12-20(13-15-27)17-19-8-4-3-5-9-19/h3-11,18,20,23H,12-17H2,1-2H3/t23-/m0/s1
InChIKeyOFXMLMQDYGWYCA-QHCPKHFHSA-N
XLogP4.18
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(2S)-1-(4-benzylpiperidin-1-yl)-4-methyl-1-oxopentan-2-yl]isoindole-1,3-dione with MolForge

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Related Compounds

[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 4636938
2-[1-(3,4-dihydroxypyrrolidin-1-yl)-4-methyl-1-oxopentan-2-yl]isoindole-1,3-dione
CID 72591163
(2S)-N-(1-acetylpiperidin-4-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide
CID 39966068
2-[4-methyl-1-[3-methyl-4-(2-phenylethyl)piperazin-1-yl]-1-oxopentan-2-yl]isoindole-1,3-dione
CID 110658203
N-[1-[2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]piperidin-4-yl]-1-methylpyrazole-4-carboxamide
CID 55787857
2-amino-1-(4-benzylpiperidin-1-yl)-3-methylbutan-1-one;hydrochloride
CID 119262390
2-(1,3-dioxoisoindol-2-yl)-4-methyl-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]pentanamide
CID 110347576
N-[1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]acetamide
CID 78780530
(2S)-2-methyl-1-[4-[(4-phenylphenyl)methyl]piperidin-1-yl]butan-1-one
CID 92757331
1-(4-benzylpiperidin-1-yl)-2-methyl-3-(methylamino)propan-1-one
CID 79196158
N-cyclopentyl-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide
CID 4547476
(2R)-1-(4-benzylpiperidin-1-yl)-2-phenylsulfanylpropan-1-one
CID 2575053

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-(4-benzylpiperidin-1-yl)-4-methyl-1-oxopentan-2-yl]isoindole-1,3-dione?
The IUPAC name of 2-[(2S)-1-(4-benzylpiperidin-1-yl)-4-methyl-1-oxopentan-2-yl]isoindole-1,3-dione (CID 118729481) is 2-[(2S)-1-(4-benzylpiperidin-1-yl)-4-methyl-1-oxopentan-2-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(2S)-1-(4-benzylpiperidin-1-yl)-4-methyl-1-oxopentan-2-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[(2S)-1-(4-benzylpiperidin-1-yl)-4-methyl-1-oxopentan-2-yl]isoindole-1,3-dione is CC(C)C[C@@H](C(=O)N1CCC(Cc2ccccc2)CC1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[(2S)-1-(4-benzylpiperidin-1-yl)-4-methyl-1-oxopentan-2-yl]isoindole-1,3-dione?
The InChIKey is OFXMLMQDYGWYCA-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H30N2O3/c1-18(2)16-23(28-24(29)21-10-6-7-11-22(21)25(28)30)26(31)27-14-12-20(13-15-27)17-19-8-4-3-5-9-19/h3-11,18,20,23H,12-17H2,1-2H3/t23-/m0/s1.
What are the key properties of 2-[(2S)-1-(4-benzylpiperidin-1-yl)-4-methyl-1-oxopentan-2-yl]isoindole-1,3-dione?
2-[(2S)-1-(4-benzylpiperidin-1-yl)-4-methyl-1-oxopentan-2-yl]isoindole-1,3-dione has a molecular weight of 418.54 g/mol, XLogP of 4.18, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-(4-benzylpiperidin-1-yl)-4-methyl-1-oxopentan-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 118729481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).