methyl 4-(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)piperazine-1-carboxylate

C21H25N3O5 — CID 108568364

IUPACmethyl 4-(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(C(=O)c2ccc3c(c2)C(=O)N(C2CCCCC2)C3=O)CC1
InChIInChI=1S/C21H25N3O5/c1-29-21(28)23-11-9-22(10-12-23)18(25)14-7-8-16-17(13-14)20(27)24(19(16)26)15-5-3-2-4-6-15/h7-8,13,15H,2-6,9-12H2,1H3
InChIKeyUTZKJGYPOGMMLZ-UHFFFAOYSA-N
MW399.45 g/mol
LogP2.14
Rot. Bonds2

About methyl 4-(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)piperazine-1-carboxylate

methyl 4-(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)piperazine-1-carboxylate (PubChem CID 108568364) has the molecular formula C21H25N3O5 and a molecular weight of 399.45 g/mol. Its IUPAC name is methyl 4-(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)piperazine-1-carboxylate
PubChem CID108568364
Molecular FormulaC21H25N3O5
Molecular Weight399.45 g/mol
Exact Mass399.18
IUPAC Namemethyl 4-(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(C(=O)c2ccc3c(c2)C(=O)N(C2CCCCC2)C3=O)CC1
InChIInChI=1S/C21H25N3O5/c1-29-21(28)23-11-9-22(10-12-23)18(25)14-7-8-16-17(13-14)20(27)24(19(16)26)15-5-3-2-4-6-15/h7-8,13,15H,2-6,9-12H2,1H3
InChIKeyUTZKJGYPOGMMLZ-UHFFFAOYSA-N
XLogP2.14
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[4-(2-chloroacetyl)piperazine-1-carbonyl]-2-cyclohexylisoindole-1,3-dione
CID 108568370
5-(4-aminopiperidine-1-carbonyl)-2-cyclohexylisoindole-1,3-dione;hydrochloride
CID 119373915
5-[4-(3-chloropropanoyl)piperazine-1-carbonyl]-2-cyclohexylisoindole-1,3-dione
CID 108568363
[4-[4-(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate
CID 108929659
1-(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)-5-methylpiperidine-3-carboxylic acid
CID 122119284
1-(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)-N-pentylpiperidine-4-carboxamide
CID 55819361
methyl 1-(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)-2,3-dihydroindole-5-carboxylate
CID 55515343
5-[2-(aminomethyl)piperidine-1-carbonyl]-2-cyclohexylisoindole-1,3-dione
CID 119467137
2-cyclohexyl-5-[4-(4-methylquinolin-2-yl)piperazine-1-carbonyl]isoindole-1,3-dione
CID 108765051
5-[2-(aminomethyl)pyrrolidine-1-carbonyl]-2-cyclohexylisoindole-1,3-dione;hydrochloride
CID 119631915
[2-(4-methoxycarbonylpiperidin-1-yl)-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
CID 42985777
2-cyclohexyl-5-(4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)isoindole-1,3-dione
CID 108757572

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)piperazine-1-carboxylate?
The IUPAC name of methyl 4-(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)piperazine-1-carboxylate (CID 108568364) is methyl 4-(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)piperazine-1-carboxylate?
The canonical SMILES for methyl 4-(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)piperazine-1-carboxylate is COC(=O)N1CCN(C(=O)c2ccc3c(c2)C(=O)N(C2CCCCC2)C3=O)CC1.
What is the InChIKey of methyl 4-(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)piperazine-1-carboxylate?
The InChIKey is UTZKJGYPOGMMLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5/c1-29-21(28)23-11-9-22(10-12-23)18(25)14-7-8-16-17(13-14)20(27)24(19(16)26)15-5-3-2-4-6-15/h7-8,13,15H,2-6,9-12H2,1H3.
What are the key properties of methyl 4-(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)piperazine-1-carboxylate?
methyl 4-(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)piperazine-1-carboxylate has a molecular weight of 399.45 g/mol, XLogP of 2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)piperazine-1-carboxylate is sourced from PubChem (CID 108568364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).