[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate

C27H30N2O6 — CID 42903801

IUPAC[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate
SMILESCCC1CCCCN1C(=O)C(C)OC(=O)c1cc(CN2C(=O)c3ccccc3C2=O)ccc1OC
InChIInChI=1S/C27H30N2O6/c1-4-19-9-7-8-14-28(19)24(30)17(2)35-27(33)22-15-18(12-13-23(22)34-3)16-29-25(31)20-10-5-6-11-21(20)26(29)32/h5-6,10-13,15,17,19H,4,7-9,14,16H2,1-3H3
InChIKeyATVZCRTVCLVUGU-UHFFFAOYSA-N
MW478.55 g/mol
LogP3.83
Rot. Bonds7

About [1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate

[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate (PubChem CID 42903801) has the molecular formula C27H30N2O6 and a molecular weight of 478.55 g/mol. Its IUPAC name is [1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate.

Molecular Properties

Compound Name[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate
PubChem CID42903801
Molecular FormulaC27H30N2O6
Molecular Weight478.55 g/mol
Exact Mass478.21
IUPAC Name[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate
SMILESCCC1CCCCN1C(=O)C(C)OC(=O)c1cc(CN2C(=O)c3ccccc3C2=O)ccc1OC
InChIInChI=1S/C27H30N2O6/c1-4-19-9-7-8-14-28(19)24(30)17(2)35-27(33)22-15-18(12-13-23(22)34-3)16-29-25(31)20-10-5-6-11-21(20)26(29)32/h5-6,10-13,15,17,19H,4,7-9,14,16H2,1-3H3
InChIKeyATVZCRTVCLVUGU-UHFFFAOYSA-N
XLogP3.83
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 53.83
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

[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate
CID 55328388
[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate
CID 55458253
[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 55317601
(1-methoxy-1-oxopropan-2-yl) 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoate
CID 16569725
N-cyclopentyl-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxy-N-methylbenzamide
CID 51268360
(2-oxo-2-propan-2-yloxyethyl) 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate
CID 27026924
2-[[3-(4-cyclopentylpiperazine-1-carbonyl)-4-methoxyphenyl]methyl]isoindole-1,3-dione
CID 55584263
2-methoxyethyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate
CID 46541751
[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 3,4-diethoxybenzoate
CID 55316250
2-ethoxyethyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate
CID 24518441
[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 2-methyl-6-phenylpyridine-3-carboxylate
CID 55473349
5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxy-N-[2-(propan-2-ylcarbamoyl)phenyl]benzamide
CID 55672767

Frequently Asked Questions

What is the IUPAC name of [1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate?
The IUPAC name of [1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate (CID 42903801) is [1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate.
What is the SMILES notation for [1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate?
The canonical SMILES for [1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate is CCC1CCCCN1C(=O)C(C)OC(=O)c1cc(CN2C(=O)c3ccccc3C2=O)ccc1OC.
What is the InChIKey of [1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate?
The InChIKey is ATVZCRTVCLVUGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O6/c1-4-19-9-7-8-14-28(19)24(30)17(2)35-27(33)22-15-18(12-13-23(22)34-3)16-29-25(31)20-10-5-6-11-21(20)26(29)32/h5-6,10-13,15,17,19H,4,7-9,14,16H2,1-3H3.
What are the key properties of [1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate?
[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate has a molecular weight of 478.55 g/mol, XLogP of 3.83, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate is sourced from PubChem (CID 42903801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).