[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate

C26H28N2O7 — CID 46623988

IUPAC[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
SMILESCOc1ccc(NC(=O)C(C)OC(=O)c2ccc3c(c2)C(=O)N(C2CCCCC2)C3=O)cc1OC
InChIInChI=1S/C26H28N2O7/c1-15(23(29)27-17-10-12-21(33-2)22(14-17)34-3)35-26(32)16-9-11-19-20(13-16)25(31)28(24(19)30)18-7-5-4-6-8-18/h9-15,18H,4-8H2,1-3H3,(H,27,29)
InChIKeyGIDVOWYKMXXRIJ-UHFFFAOYSA-N
MW480.52 g/mol
LogP3.82
Rot. Bonds7

About [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate

[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate (PubChem CID 46623988) has the molecular formula C26H28N2O7 and a molecular weight of 480.52 g/mol. Its IUPAC name is [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
PubChem CID46623988
Molecular FormulaC26H28N2O7
Molecular Weight480.52 g/mol
Exact Mass480.19
IUPAC Name[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
SMILESCOc1ccc(NC(=O)C(C)OC(=O)c2ccc3c(c2)C(=O)N(C2CCCCC2)C3=O)cc1OC
InChIInChI=1S/C26H28N2O7/c1-15(23(29)27-17-10-12-21(33-2)22(14-17)34-3)35-26(32)16-9-11-19-20(13-16)25(31)28(24(19)30)18-7-5-4-6-8-18/h9-15,18H,4-8H2,1-3H3,(H,27,29)
InChIKeyGIDVOWYKMXXRIJ-UHFFFAOYSA-N
XLogP3.82
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.52
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate with MolForge

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Related Compounds

[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
CID 26005883
[(2S)-1-amino-1-oxopropan-2-yl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
CID 7738739
[1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
CID 42899348
[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 55422215
[(2S)-1-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
CID 99845348
[(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] cyclohexanecarboxylate
CID 26747601
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 2099281
[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-bromobenzoate
CID 55418035
1-phenylethyl 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
CID 16510789
[(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] (3S)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate
CID 8953295
(2-cyclohexyl-1,3-dioxoisoindol-5-yl)thiourea
CID 169358891
methyl 3-[(2-cyclohexyl-1,3-dioxoisoindol-5-yl)carbamoylamino]benzoate
CID 108874216

Frequently Asked Questions

What is the IUPAC name of [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate (CID 46623988) is [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate is COc1ccc(NC(=O)C(C)OC(=O)c2ccc3c(c2)C(=O)N(C2CCCCC2)C3=O)cc1OC.
What is the InChIKey of [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is GIDVOWYKMXXRIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O7/c1-15(23(29)27-17-10-12-21(33-2)22(14-17)34-3)35-26(32)16-9-11-19-20(13-16)25(31)28(24(19)30)18-7-5-4-6-8-18/h9-15,18H,4-8H2,1-3H3,(H,27,29).
What are the key properties of [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate?
[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 480.52 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 46623988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).