[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate

C23H27N3O7 — CID 46793243

IUPAC[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate
SMILESO=C(COC(=O)c1ccc2c(c1)C(=O)N(CC1CCCO1)C2=O)NC(=O)NC1CCCCC1
InChIInChI=1S/C23H27N3O7/c27-19(25-23(31)24-15-5-2-1-3-6-15)13-33-22(30)14-8-9-17-18(11-14)21(29)26(20(17)28)12-16-7-4-10-32-16/h8-9,11,15-16H,1-7,10,12-13H2,(H2,24,25,27,31)
InChIKeyPVAMOJHNBLNABI-UHFFFAOYSA-N
MW457.48 g/mol
LogP1.78
Rot. Bonds6

About [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate

[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate (PubChem CID 46793243) has the molecular formula C23H27N3O7 and a molecular weight of 457.48 g/mol. Its IUPAC name is [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate.

Molecular Properties

Compound Name[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate
PubChem CID46793243
Molecular FormulaC23H27N3O7
Molecular Weight457.48 g/mol
Exact Mass457.18
IUPAC Name[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate
SMILESO=C(COC(=O)c1ccc2c(c1)C(=O)N(CC1CCCO1)C2=O)NC(=O)NC1CCCCC1
InChIInChI=1S/C23H27N3O7/c27-19(25-23(31)24-15-5-2-1-3-6-15)13-33-22(30)14-8-9-17-18(11-14)21(29)26(20(17)28)12-16-7-4-10-32-16/h8-9,11,15-16H,1-7,10,12-13H2,(H2,24,25,27,31)
InChIKeyPVAMOJHNBLNABI-UHFFFAOYSA-N
XLogP1.78
TPSA131.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.48
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate with MolForge

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Related Compounds

[2-(azocan-1-yl)-2-oxoethyl] 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate
CID 55401215
[2-(4-hydroxyanilino)-2-oxoethyl] 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate
CID 46648216
[2-(4-bromoanilino)-2-oxoethyl] 1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxylate
CID 31654269
[2-(2,3-dimethylanilino)-2-oxoethyl] 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate
CID 46793156
[2-(2,5-dichloroanilino)-2-oxoethyl] 1,3-dioxo-2-[[(2R)-oxolan-2-yl]methyl]isoindole-5-carboxylate
CID 1410740
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate
CID 55322712
[2-oxo-2-[(2Z)-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinyl]ethyl] 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate
CID 55322576
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate
CID 46793266
1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxylic acid
CID 789609
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 4-fluorobenzoate
CID 2634322
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate
CID 9010356
N-(cyclobutylmethyl)-1,3-dioxo-2-[[(2R)-oxolan-2-yl]methyl]isoindole-5-carboxamide
CID 38656070

Frequently Asked Questions

What is the IUPAC name of [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate?
The IUPAC name of [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate (CID 46793243) is [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate.
What is the SMILES notation for [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate?
The canonical SMILES for [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate is O=C(COC(=O)c1ccc2c(c1)C(=O)N(CC1CCCO1)C2=O)NC(=O)NC1CCCCC1.
What is the InChIKey of [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate?
The InChIKey is PVAMOJHNBLNABI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O7/c27-19(25-23(31)24-15-5-2-1-3-6-15)13-33-22(30)14-8-9-17-18(11-14)21(29)26(20(17)28)12-16-7-4-10-32-16/h8-9,11,15-16H,1-7,10,12-13H2,(H2,24,25,27,31).
What are the key properties of [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate?
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate has a molecular weight of 457.48 g/mol, XLogP of 1.78, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate is sourced from PubChem (CID 46793243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).