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

C17H24N2O3 — CID 11919445

IUPAC2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide
SMILESC[C@H]1CCCC[C@H]1NC(=O)CN1C(=O)[C@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C17H24N2O3/c1-11-6-2-5-9-14(11)18-15(20)10-19-16(21)12-7-3-4-8-13(12)17(19)22/h3-4,11-14H,2,5-10H2,1H3,(H,18,20)/t11-,12-,13+,14+/m0/s1
InChIKeyQHFCZPPKLNBUQC-IGQOVBAYSA-N
MW304.39 g/mol
LogP1.63
Rot. Bonds3

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

2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide (PubChem CID 11919445) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide.

Molecular Properties

Compound Name2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide
PubChem CID11919445
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Name2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide
SMILESC[C@H]1CCCC[C@H]1NC(=O)CN1C(=O)[C@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C17H24N2O3/c1-11-6-2-5-9-14(11)18-15(20)10-19-16(21)12-7-3-4-8-13(12)17(19)22/h3-4,11-14H,2,5-10H2,1H3,(H,18,20)/t11-,12-,13+,14+/m0/s1
InChIKeyQHFCZPPKLNBUQC-IGQOVBAYSA-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'}

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

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Related Compounds

[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
CID 11928528
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 11910725
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-(1,3-dioxoisoindol-2-yl)-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 7777606
2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-methylcyclohexyl)acetamide
CID 27787243
N-[(1R,2S)-2-methylcyclohexyl]-2-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)acetamide
CID 7756880
[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
3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S,2R)-2-methylcyclohexyl]propanamide
CID 100624051
2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-(2-methylcyclohexyl)acetamide
CID 17433534
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(2-methylpiperidin-3-yl)acetamide
CID 120574425
2-(2,6-dimethyl-4-oxo-1-pyridinyl)-N-(2-methylcyclohexyl)acetamide
CID 108794994

Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide?
The IUPAC name of 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide (CID 11919445) is 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide.
What is the SMILES notation for 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide?
The canonical SMILES for 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide is C[C@H]1CCCC[C@H]1NC(=O)CN1C(=O)[C@H]2CC=CC[C@H]2C1=O.
What is the InChIKey of 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide?
The InChIKey is QHFCZPPKLNBUQC-IGQOVBAYSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-11-6-2-5-9-14(11)18-15(20)10-19-16(21)12-7-3-4-8-13(12)17(19)22/h3-4,11-14H,2,5-10H2,1H3,(H,18,20)/t11-,12-,13+,14+/m0/s1.
What are the key properties of 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide?
2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1R,2S)-2-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-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide is sourced from PubChem (CID 11919445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).