(2S)-N-(1-acetylpiperidin-4-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide

C21H27N3O4 — CID 39966068

IUPAC(2S)-N-(1-acetylpiperidin-4-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide
SMILESCC(=O)N1CCC(NC(=O)[C@H](CC(C)C)N2C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C21H27N3O4/c1-13(2)12-18(19(26)22-15-8-10-23(11-9-15)14(3)25)24-20(27)16-6-4-5-7-17(16)21(24)28/h4-7,13,15,18H,8-12H2,1-3H3,(H,22,26)/t18-/m0/s1
InChIKeyCTOFTBJQZYNLQH-SFHVURJKSA-N
MW385.46 g/mol
LogP1.82
Rot. Bonds5

About (2S)-N-(1-acetylpiperidin-4-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide

(2S)-N-(1-acetylpiperidin-4-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide (PubChem CID 39966068) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is (2S)-N-(1-acetylpiperidin-4-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-N-(1-acetylpiperidin-4-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide
PubChem CID39966068
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Name(2S)-N-(1-acetylpiperidin-4-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide
SMILESCC(=O)N1CCC(NC(=O)[C@H](CC(C)C)N2C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C21H27N3O4/c1-13(2)12-18(19(26)22-15-8-10-23(11-9-15)14(3)25)24-20(27)16-6-4-5-7-17(16)21(24)28/h4-7,13,15,18H,8-12H2,1-3H3,(H,22,26)/t18-/m0/s1
InChIKeyCTOFTBJQZYNLQH-SFHVURJKSA-N
XLogP1.82
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-cyclopentyl-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide
CID 4547476
(2R)-2-(1,3-dioxoisoindol-2-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]-4-methylpentanamide
CID 7346494
N-[2-(cyclohexylamino)-2-oxoethyl]-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide
CID 110285122
(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methyl-N-[(1S,2R)-2-methylcyclohexyl]pentanamide
CID 51405232
[1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 42901838
N-[1-[2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]piperidin-4-yl]-1-methylpyrazole-4-carboxamide
CID 55787857
2-(1,3-dioxoisoindol-2-yl)-N-[1-(4-oxopentanoyl)piperidin-4-yl]propanamide
CID 108551680
2-[(2S)-1-(4-benzylpiperidin-1-yl)-4-methyl-1-oxopentan-2-yl]isoindole-1,3-dione
CID 118729481
(2S)-2-(1,3-dioxoisoindol-2-yl)-4-methyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pentanamide
CID 2559883
2-(1,3-dioxoisoindol-2-yl)-4-methyl-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]pentanamide
CID 110347576
[2-(cyclohexylamino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 4517473
2-[1-(3,4-dihydroxypyrrolidin-1-yl)-4-methyl-1-oxopentan-2-yl]isoindole-1,3-dione
CID 72591163

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1-acetylpiperidin-4-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide?
The IUPAC name of (2S)-N-(1-acetylpiperidin-4-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide (CID 39966068) is (2S)-N-(1-acetylpiperidin-4-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide.
What is the SMILES notation for (2S)-N-(1-acetylpiperidin-4-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide?
The canonical SMILES for (2S)-N-(1-acetylpiperidin-4-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide is CC(=O)N1CCC(NC(=O)[C@H](CC(C)C)N2C(=O)c3ccccc3C2=O)CC1.
What is the InChIKey of (2S)-N-(1-acetylpiperidin-4-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide?
The InChIKey is CTOFTBJQZYNLQH-SFHVURJKSA-N. The full InChI is InChI=1S/C21H27N3O4/c1-13(2)12-18(19(26)22-15-8-10-23(11-9-15)14(3)25)24-20(27)16-6-4-5-7-17(16)21(24)28/h4-7,13,15,18H,8-12H2,1-3H3,(H,22,26)/t18-/m0/s1.
What are the key properties of (2S)-N-(1-acetylpiperidin-4-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide?
(2S)-N-(1-acetylpiperidin-4-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide has a molecular weight of 385.46 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1-acetylpiperidin-4-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide is sourced from PubChem (CID 39966068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).