2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]acetamide

C18H28N2O3 — CID 124729977

IUPAC2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]acetamide
SMILESC[C@H]1[C@H](C)CCC[C@@H]1NC(=O)CN1C(=O)[C@H]2CCCC[C@H]2C1=O
InChIInChI=1S/C18H28N2O3/c1-11-6-5-9-15(12(11)2)19-16(21)10-20-17(22)13-7-3-4-8-14(13)18(20)23/h11-15H,3-10H2,1-2H3,(H,19,21)/t11-,12+,13-,14+,15+/m1/s1
InChIKeyGVHHFPVSXWTCPN-SEBNEYGDSA-N
MW320.43 g/mol
LogP2.10
Rot. Bonds3

About 2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]acetamide

2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]acetamide (PubChem CID 124729977) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is 2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]acetamide.

Molecular Properties

Compound Name2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]acetamide
PubChem CID124729977
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC Name2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]acetamide
SMILESC[C@H]1[C@H](C)CCC[C@@H]1NC(=O)CN1C(=O)[C@H]2CCCC[C@H]2C1=O
InChIInChI=1S/C18H28N2O3/c1-11-6-5-9-15(12(11)2)19-16(21)10-20-17(22)13-7-3-4-8-14(13)18(20)23/h11-15H,3-10H2,1-2H3,(H,19,21)/t11-,12+,13-,14+,15+/m1/s1
InChIKeyGVHHFPVSXWTCPN-SEBNEYGDSA-N
XLogP2.10
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]acetamide with MolForge

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Related Compounds

[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 7813451
2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide
CID 11919445
N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(2,4,5-trioxo-3-propan-2-ylimidazolidin-1-yl)acetamide
CID 11920002
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-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(2-methylpiperidin-3-yl)acetamide
CID 120574425
1-[3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea
CID 11946046
[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-[(4R)-4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]acetamide
CID 95165836
N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetamide
CID 124726524
N-[(1R,2S)-2-methylcyclohexyl]-2-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)acetamide
CID 7756880

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]acetamide?
The IUPAC name of 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) is 2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]acetamide.
What is the SMILES notation for 2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]acetamide?
The canonical SMILES for 2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]acetamide is C[C@H]1[C@H](C)CCC[C@@H]1NC(=O)CN1C(=O)[C@H]2CCCC[C@H]2C1=O.
What is the InChIKey of 2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]acetamide?
The InChIKey is GVHHFPVSXWTCPN-SEBNEYGDSA-N. The full InChI is InChI=1S/C18H28N2O3/c1-11-6-5-9-15(12(11)2)19-16(21)10-20-17(22)13-7-3-4-8-14(13)18(20)23/h11-15H,3-10H2,1-2H3,(H,19,21)/t11-,12+,13-,14+,15+/m1/s1.
What are the key properties of 2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]acetamide?
2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]acetamide has a molecular weight of 320.43 g/mol, XLogP of 2.10, 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,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]acetamide is sourced from PubChem (CID 124729977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).