[2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate

C25H29ClN2O6 — CID 42921185

IUPAC[2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
SMILESCN(C(=O)COC(=O)CN1C(=O)C2CCCCC2C1=O)C1(c2ccccc2Cl)CCCCC1=O
InChIInChI=1S/C25H29ClN2O6/c1-27(25(13-7-6-12-20(25)29)18-10-4-5-11-19(18)26)21(30)15-34-22(31)14-28-23(32)16-8-2-3-9-17(16)24(28)33/h4-5,10-11,16-17H,2-3,6-9,12-15H2,1H3
InChIKeyYMZFMZIYCGASAI-UHFFFAOYSA-N
MW488.97 g/mol
LogP2.86
Rot. Bonds6

About [2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate

[2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate (PubChem CID 42921185) has the molecular formula C25H29ClN2O6 and a molecular weight of 488.97 g/mol. Its IUPAC name is [2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate.

Molecular Properties

Compound Name[2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
PubChem CID42921185
Molecular FormulaC25H29ClN2O6
Molecular Weight488.97 g/mol
Exact Mass488.17
IUPAC Name[2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
SMILESCN(C(=O)COC(=O)CN1C(=O)C2CCCCC2C1=O)C1(c2ccccc2Cl)CCCCC1=O
InChIInChI=1S/C25H29ClN2O6/c1-27(25(13-7-6-12-20(25)29)18-10-4-5-11-19(18)26)21(30)15-34-22(31)14-28-23(32)16-8-2-3-9-17(16)24(28)33/h4-5,10-11,16-17H,2-3,6-9,12-15H2,1H3
InChIKeyYMZFMZIYCGASAI-UHFFFAOYSA-N
XLogP2.86
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.97
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate with MolForge

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Related Compounds

N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methylpropanamide
CID 55377267
[2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] propanoate
CID 55443861
[2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 43012864
[2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] 2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetate
CID 46641953
[2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 24521817
1-[2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl]-N,N-dimethylpiperidine-4-carboxamide
CID 78825833
[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
CID 47004119
N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-2-(4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl)-N-methylacetamide
CID 55583850
N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-2-[2-(2-hydroxyethyl)piperidin-1-yl]-N-methylacetamide
CID 78820921
[2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] 2-[(E)-(4-methoxyphenyl)methylideneamino]oxyacetate
CID 42921189
[2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] 4-nitrobenzoate
CID 43034041
[2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
CID 46642129

Frequently Asked Questions

What is the IUPAC name of [2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate?
The IUPAC name of [2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate (CID 42921185) is [2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate.
What is the SMILES notation for [2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate?
The canonical SMILES for [2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate is CN(C(=O)COC(=O)CN1C(=O)C2CCCCC2C1=O)C1(c2ccccc2Cl)CCCCC1=O.
What is the InChIKey of [2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate?
The InChIKey is YMZFMZIYCGASAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN2O6/c1-27(25(13-7-6-12-20(25)29)18-10-4-5-11-19(18)26)21(30)15-34-22(31)14-28-23(32)16-8-2-3-9-17(16)24(28)33/h4-5,10-11,16-17H,2-3,6-9,12-15H2,1H3.
What are the key properties of [2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate?
[2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate has a molecular weight of 488.97 g/mol, XLogP of 2.86, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate is sourced from PubChem (CID 42921185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).