(4-methoxy-2,6-dimethylphenyl) 4-(1,3-dioxoisoindol-2-yl)-5-(2-ethylpiperidin-1-yl)-3-methyl-5-oxopentanoate

C30H36N2O6 — CID 20670276

IUPAC(4-methoxy-2,6-dimethylphenyl) 4-(1,3-dioxoisoindol-2-yl)-5-(2-ethylpiperidin-1-yl)-3-methyl-5-oxopentanoate
SMILESCCC1CCCCN1C(=O)C(C(C)CC(=O)Oc1c(C)cc(OC)cc1C)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C30H36N2O6/c1-6-21-11-9-10-14-31(21)30(36)26(32-28(34)23-12-7-8-13-24(23)29(32)35)18(2)17-25(33)38-27-19(3)15-22(37-5)16-20(27)4/h7-8,12-13,15-16,18,21,26H,6,9-11,14,17H2,1-5H3
InChIKeyGDBNGWIKNYMGPL-UHFFFAOYSA-N
MW520.63 g/mol
LogP4.70
Rot. Bonds8

About (4-methoxy-2,6-dimethylphenyl) 4-(1,3-dioxoisoindol-2-yl)-5-(2-ethylpiperidin-1-yl)-3-methyl-5-oxopentanoate

(4-methoxy-2,6-dimethylphenyl) 4-(1,3-dioxoisoindol-2-yl)-5-(2-ethylpiperidin-1-yl)-3-methyl-5-oxopentanoate (PubChem CID 20670276) has the molecular formula C30H36N2O6 and a molecular weight of 520.63 g/mol. Its IUPAC name is (4-methoxy-2,6-dimethylphenyl) 4-(1,3-dioxoisoindol-2-yl)-5-(2-ethylpiperidin-1-yl)-3-methyl-5-oxopentanoate.

Molecular Properties

Compound Name(4-methoxy-2,6-dimethylphenyl) 4-(1,3-dioxoisoindol-2-yl)-5-(2-ethylpiperidin-1-yl)-3-methyl-5-oxopentanoate
PubChem CID20670276
Molecular FormulaC30H36N2O6
Molecular Weight520.63 g/mol
Exact Mass520.26
IUPAC Name(4-methoxy-2,6-dimethylphenyl) 4-(1,3-dioxoisoindol-2-yl)-5-(2-ethylpiperidin-1-yl)-3-methyl-5-oxopentanoate
SMILESCCC1CCCCN1C(=O)C(C(C)CC(=O)Oc1c(C)cc(OC)cc1C)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C30H36N2O6/c1-6-21-11-9-10-14-31(21)30(36)26(32-28(34)23-12-7-8-13-24(23)29(32)35)18(2)17-25(33)38-27-19(3)15-22(37-5)16-20(27)4/h7-8,12-13,15-16,18,21,26H,6,9-11,14,17H2,1-5H3
InChIKeyGDBNGWIKNYMGPL-UHFFFAOYSA-N
XLogP4.70
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.63
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3R)-4-(1,3-dioxoisoindol-2-yl)-3-methyl-5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-5-oxopentanoic acid
CID 90748133
[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate
CID 42903801
[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 55317601
2-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 682215
2-(3,5-dimethylanilino)-1-(2-ethylpiperidin-1-yl)propan-1-one
CID 78786224
[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate
CID 42982386
2-(2-ethylpiperidin-1-yl)-1-(4-methoxy-2,6-dimethylphenyl)ethanol
CID 82216974
N-cycloheptyl-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanamide
CID 84873355
2-[1-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione
CID 55590484
N-[2-(3,5-dimethoxyphenoxy)ethyl]-2-ethylpiperidine-1-carboxamide
CID 112975668
2-[3-methyl-1-[4-(4-methylquinolin-2-yl)piperazin-1-yl]-1-oxopentan-2-yl]isoindole-1,3-dione
CID 108742584
2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2-ethylpiperidin-1-yl)propan-1-one
CID 42918665

Frequently Asked Questions

What is the IUPAC name of (4-methoxy-2,6-dimethylphenyl) 4-(1,3-dioxoisoindol-2-yl)-5-(2-ethylpiperidin-1-yl)-3-methyl-5-oxopentanoate?
The IUPAC name of (4-methoxy-2,6-dimethylphenyl) 4-(1,3-dioxoisoindol-2-yl)-5-(2-ethylpiperidin-1-yl)-3-methyl-5-oxopentanoate (CID 20670276) is (4-methoxy-2,6-dimethylphenyl) 4-(1,3-dioxoisoindol-2-yl)-5-(2-ethylpiperidin-1-yl)-3-methyl-5-oxopentanoate.
What is the SMILES notation for (4-methoxy-2,6-dimethylphenyl) 4-(1,3-dioxoisoindol-2-yl)-5-(2-ethylpiperidin-1-yl)-3-methyl-5-oxopentanoate?
The canonical SMILES for (4-methoxy-2,6-dimethylphenyl) 4-(1,3-dioxoisoindol-2-yl)-5-(2-ethylpiperidin-1-yl)-3-methyl-5-oxopentanoate is CCC1CCCCN1C(=O)C(C(C)CC(=O)Oc1c(C)cc(OC)cc1C)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of (4-methoxy-2,6-dimethylphenyl) 4-(1,3-dioxoisoindol-2-yl)-5-(2-ethylpiperidin-1-yl)-3-methyl-5-oxopentanoate?
The InChIKey is GDBNGWIKNYMGPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O6/c1-6-21-11-9-10-14-31(21)30(36)26(32-28(34)23-12-7-8-13-24(23)29(32)35)18(2)17-25(33)38-27-19(3)15-22(37-5)16-20(27)4/h7-8,12-13,15-16,18,21,26H,6,9-11,14,17H2,1-5H3.
What are the key properties of (4-methoxy-2,6-dimethylphenyl) 4-(1,3-dioxoisoindol-2-yl)-5-(2-ethylpiperidin-1-yl)-3-methyl-5-oxopentanoate?
(4-methoxy-2,6-dimethylphenyl) 4-(1,3-dioxoisoindol-2-yl)-5-(2-ethylpiperidin-1-yl)-3-methyl-5-oxopentanoate has a molecular weight of 520.63 g/mol, XLogP of 4.70, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-2,6-dimethylphenyl) 4-(1,3-dioxoisoindol-2-yl)-5-(2-ethylpiperidin-1-yl)-3-methyl-5-oxopentanoate is sourced from PubChem (CID 20670276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).