2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-methylcyclohexyl)acetamide

C17H24N2O3 — CID 27787243

IUPAC2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-methylcyclohexyl)acetamide
SMILESCC1CCC(NC(=O)CN2C(=O)[C@H]3CC=CC[C@H]3C2=O)CC1
InChIInChI=1S/C17H24N2O3/c1-11-6-8-12(9-7-11)18-15(20)10-19-16(21)13-4-2-3-5-14(13)17(19)22/h2-3,11-14H,4-10H2,1H3,(H,18,20)/t11?,12?,13-,14+
InChIKeyJZSFORHDZYQBES-LLZFXZEUSA-N
MW304.39 g/mol
LogP1.63
Rot. Bonds3

About 2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-methylcyclohexyl)acetamide

2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-methylcyclohexyl)acetamide (PubChem CID 27787243) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is 2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-methylcyclohexyl)acetamide.

Molecular Properties

Compound Name2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-methylcyclohexyl)acetamide
PubChem CID27787243
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Name2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-methylcyclohexyl)acetamide
SMILESCC1CCC(NC(=O)CN2C(=O)[C@H]3CC=CC[C@H]3C2=O)CC1
InChIInChI=1S/C17H24N2O3/c1-11-6-8-12(9-7-11)18-15(20)10-19-16(21)13-4-2-3-5-14(13)17(19)22/h2-3,11-14H,4-10H2,1H3,(H,18,20)/t11?,12?,13-,14+
InChIKeyJZSFORHDZYQBES-LLZFXZEUSA-N
XLogP1.63
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(cyclopropylcarbamoyl)acetamide
CID 7951962
2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide
CID 11919445
2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1S)-1-cyclopropylethyl]acetamide
CID 124734528
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
CID 11928551
2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-prop-2-ynylacetamide
CID 8581257
2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-pentan-3-ylacetamide
CID 2125233
2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(propylcarbamoyl)acetamide
CID 7952223
2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)-N-(4-methylcyclohexyl)acetamide
CID 7043957
4-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]cyclohexane-1-carboxylic acid
CID 119230156
4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-cyclododecylbutanamide
CID 8835256
4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-cyclododecylbutanamide
CID 8835252
4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-cyclooctylbutanamide
CID 8835283

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-methylcyclohexyl)acetamide?
The IUPAC name of 2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-methylcyclohexyl)acetamide (CID 27787243) is 2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-methylcyclohexyl)acetamide.
What is the SMILES notation for 2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-methylcyclohexyl)acetamide?
The canonical SMILES for 2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-methylcyclohexyl)acetamide is CC1CCC(NC(=O)CN2C(=O)[C@H]3CC=CC[C@H]3C2=O)CC1.
What is the InChIKey of 2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-methylcyclohexyl)acetamide?
The InChIKey is JZSFORHDZYQBES-LLZFXZEUSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-11-6-8-12(9-7-11)18-15(20)10-19-16(21)13-4-2-3-5-14(13)17(19)22/h2-3,11-14H,4-10H2,1H3,(H,18,20)/t11?,12?,13-,14+.
What are the key properties of 2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-methylcyclohexyl)acetamide?
2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-methylcyclohexyl)acetamide has a molecular weight of 304.39 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-methylcyclohexyl)acetamide is sourced from PubChem (CID 27787243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).