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

C20H27N3O5 — CID 47004119

IUPAC[2-[(1-cyanocyclohexyl)-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(C#N)CCCCC1
InChIInChI=1S/C20H27N3O5/c1-22(20(13-21)9-5-2-6-10-20)16(24)12-28-17(25)11-23-18(26)14-7-3-4-8-15(14)19(23)27/h14-15H,2-12H2,1H3
InChIKeyJUZSDPPDVCTEBC-UHFFFAOYSA-N
MW389.45 g/mol
LogP1.39
Rot. Bonds5

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

[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate (PubChem CID 47004119) has the molecular formula C20H27N3O5 and a molecular weight of 389.45 g/mol. Its IUPAC name is [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate.

Molecular Properties

Compound Name[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
PubChem CID47004119
Molecular FormulaC20H27N3O5
Molecular Weight389.45 g/mol
Exact Mass389.20
IUPAC Name[2-[(1-cyanocyclohexyl)-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(C#N)CCCCC1
InChIInChI=1S/C20H27N3O5/c1-22(20(13-21)9-5-2-6-10-20)16(24)12-28-17(25)11-23-18(26)14-7-3-4-8-15(14)19(23)27/h14-15H,2-12H2,1H3
InChIKeyJUZSDPPDVCTEBC-UHFFFAOYSA-N
XLogP1.39
TPSA107.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate
CID 7691480
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
CID 46792293
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 7940070
[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
[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 2-phenoxyacetate
CID 7697673
[2-(N-ethylanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
CID 46792320
2-(3-aminoazetidin-1-yl)-N-(1-cyanocyclohexyl)-N-methylacetamide
CID 65249965
N-(1-cyanocyclohexyl)-N-methyl-2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 18100057
N-(1-cyanocyclohexyl)-N-methyl-2-[3-(2-methylpropyl)-2,4,5-trioxoimidazolidin-1-yl]acetamide
CID 18099792
[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 4-ethylbenzoate
CID 7364838
[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 2-[(4-bromobenzoyl)amino]acetate
CID 31097520
(3-cyano-4-imino-2-oxopentyl) 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 8023469

Frequently Asked Questions

What is the IUPAC name of [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate?
The IUPAC name of [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate (CID 47004119) is [2-[(1-cyanocyclohexyl)-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-cyanocyclohexyl)-methylamino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate?
The canonical SMILES for [2-[(1-cyanocyclohexyl)-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(C#N)CCCCC1.
What is the InChIKey of [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate?
The InChIKey is JUZSDPPDVCTEBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O5/c1-22(20(13-21)9-5-2-6-10-20)16(24)12-28-17(25)11-23-18(26)14-7-3-4-8-15(14)19(23)27/h14-15H,2-12H2,1H3.
What are the key properties of [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate?
[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate has a molecular weight of 389.45 g/mol, XLogP of 1.39, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate is sourced from PubChem (CID 47004119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).