ethyl 1-[5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoyl]piperidine-4-carboxylate

C26H28N2O6 — CID 24982470

IUPACethyl 1-[5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2cc(CN3C(=O)c4ccccc4C3=O)ccc2OCC)CC1
InChIInChI=1S/C26H28N2O6/c1-3-33-22-10-9-17(16-28-24(30)19-7-5-6-8-20(19)25(28)31)15-21(22)23(29)27-13-11-18(12-14-27)26(32)34-4-2/h5-10,15,18H,3-4,11-14,16H2,1-2H3
InChIKeyYXQXPOPIGCGVCL-UHFFFAOYSA-N
MW464.52 g/mol
LogP3.30
Rot. Bonds7

About ethyl 1-[5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoyl]piperidine-4-carboxylate

ethyl 1-[5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoyl]piperidine-4-carboxylate (PubChem CID 24982470) has the molecular formula C26H28N2O6 and a molecular weight of 464.52 g/mol. Its IUPAC name is ethyl 1-[5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoyl]piperidine-4-carboxylate
PubChem CID24982470
Molecular FormulaC26H28N2O6
Molecular Weight464.52 g/mol
Exact Mass464.19
IUPAC Nameethyl 1-[5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2cc(CN3C(=O)c4ccccc4C3=O)ccc2OCC)CC1
InChIInChI=1S/C26H28N2O6/c1-3-33-22-10-9-17(16-28-24(30)19-7-5-6-8-20(19)25(28)31)15-21(22)23(29)27-13-11-18(12-14-27)26(32)34-4-2/h5-10,15,18H,3-4,11-14,16H2,1-2H3
InChIKeyYXQXPOPIGCGVCL-UHFFFAOYSA-N
XLogP3.30
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoyl]piperidine-4-carboxylate (CID 24982470) is ethyl 1-[5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)c2cc(CN3C(=O)c4ccccc4C3=O)ccc2OCC)CC1.
What is the InChIKey of ethyl 1-[5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoyl]piperidine-4-carboxylate?
The InChIKey is YXQXPOPIGCGVCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O6/c1-3-33-22-10-9-17(16-28-24(30)19-7-5-6-8-20(19)25(28)31)15-21(22)23(29)27-13-11-18(12-14-27)26(32)34-4-2/h5-10,15,18H,3-4,11-14,16H2,1-2H3.
What are the key properties of ethyl 1-[5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoyl]piperidine-4-carboxylate?
ethyl 1-[5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoyl]piperidine-4-carboxylate has a molecular weight of 464.52 g/mol, XLogP of 3.30, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoyl]piperidine-4-carboxylate is sourced from PubChem (CID 24982470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).