[2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate

C26H26N2O5 — CID 55392006

IUPAC[2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
SMILESO=C(OC(C(=O)NC1CC1)c1ccccc1)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O
InChIInChI=1S/C26H26N2O5/c29-23(27-18-12-13-18)22(16-7-3-1-4-8-16)33-26(32)17-11-14-20-21(15-17)25(31)28(24(20)30)19-9-5-2-6-10-19/h1,3-4,7-8,11,14-15,18-19,22H,2,5-6,9-10,12-13H2,(H,27,29)
InChIKeyPLQZDJCGAHWZKI-UHFFFAOYSA-N
MW446.50 g/mol
LogP3.79
Rot. Bonds6

About [2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate

[2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate (PubChem CID 55392006) has the molecular formula C26H26N2O5 and a molecular weight of 446.50 g/mol. Its IUPAC name is [2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
PubChem CID55392006
Molecular FormulaC26H26N2O5
Molecular Weight446.50 g/mol
Exact Mass446.18
IUPAC Name[2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
SMILESO=C(OC(C(=O)NC1CC1)c1ccccc1)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O
InChIInChI=1S/C26H26N2O5/c29-23(27-18-12-13-18)22(16-7-3-1-4-8-16)33-26(32)17-11-14-20-21(15-17)25(31)28(24(20)30)19-9-5-2-6-10-19/h1,3-4,7-8,11,14-15,18-19,22H,2,5-6,9-10,12-13H2,(H,27,29)
InChIKeyPLQZDJCGAHWZKI-UHFFFAOYSA-N
XLogP3.79
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate (CID 55392006) is [2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate is O=C(OC(C(=O)NC1CC1)c1ccccc1)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O.
What is the InChIKey of [2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is PLQZDJCGAHWZKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O5/c29-23(27-18-12-13-18)22(16-7-3-1-4-8-16)33-26(32)17-11-14-20-21(15-17)25(31)28(24(20)30)19-9-5-2-6-10-19/h1,3-4,7-8,11,14-15,18-19,22H,2,5-6,9-10,12-13H2,(H,27,29).
What are the key properties of [2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate?
[2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 446.50 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 55392006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).