2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(2-methylpiperidin-3-yl)acetamide

C16H25N3O3 — CID 120574425

IUPAC2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(2-methylpiperidin-3-yl)acetamide
SMILESCC1NCCCC1NC(=O)CN1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C16H25N3O3/c1-10-13(7-4-8-17-10)18-14(20)9-19-15(21)11-5-2-3-6-12(11)16(19)22/h10-13,17H,2-9H2,1H3,(H,18,20)
InChIKeyYEOXTBWWBDGCTF-UHFFFAOYSA-N
MW307.39 g/mol
LogP0.42
Rot. Bonds3

About 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(2-methylpiperidin-3-yl)acetamide

2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(2-methylpiperidin-3-yl)acetamide (PubChem CID 120574425) has the molecular formula C16H25N3O3 and a molecular weight of 307.39 g/mol. Its IUPAC name is 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(2-methylpiperidin-3-yl)acetamide.

Molecular Properties

Compound Name2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(2-methylpiperidin-3-yl)acetamide
PubChem CID120574425
Molecular FormulaC16H25N3O3
Molecular Weight307.39 g/mol
Exact Mass307.19
IUPAC Name2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(2-methylpiperidin-3-yl)acetamide
SMILESCC1NCCCC1NC(=O)CN1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C16H25N3O3/c1-10-13(7-4-8-17-10)18-14(20)9-19-15(21)11-5-2-3-6-12(11)16(19)22/h10-13,17H,2-9H2,1H3,(H,18,20)
InChIKeyYEOXTBWWBDGCTF-UHFFFAOYSA-N
XLogP0.42
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]acetamide
CID 124729977
2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)-N-(2-methylpiperidin-3-yl)acetamide
CID 120577917
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-piperidin-3-ylacetamide
CID 119428298
cis-methyl (1R,2S)-2-[[2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]amino]cyclopentane-1-carboxylate
CID 99774436
2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide
CID 11919445
2-[8-(2-methylbutan-2-yl)-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]-N-(2-methylpiperidin-3-yl)acetamide;hydrochloride
CID 120576102
N-(2-methylpiperidin-3-yl)-2-(7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 120573728
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 40605579
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 124725559
N-[(2S,3S)-2-methylpiperidin-3-yl]but-3-enamide
CID 130763417
N-(2-methylpiperidin-3-yl)-2-phenylacetamide;hydrochloride
CID 120574528
N-(2-methylpiperidin-3-yl)-2-(trifluoromethylsulfanyl)acetamide
CID 120574103

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(2-methylpiperidin-3-yl)acetamide?
The IUPAC name of 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(2-methylpiperidin-3-yl)acetamide (CID 120574425) is 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(2-methylpiperidin-3-yl)acetamide.
What is the SMILES notation for 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(2-methylpiperidin-3-yl)acetamide?
The canonical SMILES for 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(2-methylpiperidin-3-yl)acetamide is CC1NCCCC1NC(=O)CN1C(=O)C2CCCCC2C1=O.
What is the InChIKey of 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(2-methylpiperidin-3-yl)acetamide?
The InChIKey is YEOXTBWWBDGCTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3/c1-10-13(7-4-8-17-10)18-14(20)9-19-15(21)11-5-2-3-6-12(11)16(19)22/h10-13,17H,2-9H2,1H3,(H,18,20).
What are the key properties of 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(2-methylpiperidin-3-yl)acetamide?
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(2-methylpiperidin-3-yl)acetamide has a molecular weight of 307.39 g/mol, XLogP of 0.42, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(2-methylpiperidin-3-yl)acetamide is sourced from PubChem (CID 120574425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).