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

C25H26N2O6 — CID 24979863

IUPACethyl 1-[5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2cc(CN3C(=O)c4ccccc4C3=O)ccc2OC)C1
InChIInChI=1S/C25H26N2O6/c1-3-33-25(31)17-7-6-12-26(15-17)22(28)20-13-16(10-11-21(20)32-2)14-27-23(29)18-8-4-5-9-19(18)24(27)30/h4-5,8-11,13,17H,3,6-7,12,14-15H2,1-2H3
InChIKeyXRMFLQMEPGGDBK-UHFFFAOYSA-N
MW450.49 g/mol
LogP2.91
Rot. Bonds6

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

ethyl 1-[5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoyl]piperidine-3-carboxylate (PubChem CID 24979863) has the molecular formula C25H26N2O6 and a molecular weight of 450.49 g/mol. Its IUPAC name is ethyl 1-[5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoyl]piperidine-3-carboxylate
PubChem CID24979863
Molecular FormulaC25H26N2O6
Molecular Weight450.49 g/mol
Exact Mass450.18
IUPAC Nameethyl 1-[5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2cc(CN3C(=O)c4ccccc4C3=O)ccc2OC)C1
InChIInChI=1S/C25H26N2O6/c1-3-33-25(31)17-7-6-12-26(15-17)22(28)20-13-16(10-11-21(20)32-2)14-27-23(29)18-8-4-5-9-19(18)24(27)30/h4-5,8-11,13,17H,3,6-7,12,14-15H2,1-2H3
InChIKeyXRMFLQMEPGGDBK-UHFFFAOYSA-N
XLogP2.91
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 52.91
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-methoxybenzoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoyl]piperidine-3-carboxylate (CID 24979863) is ethyl 1-[5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)c2cc(CN3C(=O)c4ccccc4C3=O)ccc2OC)C1.
What is the InChIKey of ethyl 1-[5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoyl]piperidine-3-carboxylate?
The InChIKey is XRMFLQMEPGGDBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O6/c1-3-33-25(31)17-7-6-12-26(15-17)22(28)20-13-16(10-11-21(20)32-2)14-27-23(29)18-8-4-5-9-19(18)24(27)30/h4-5,8-11,13,17H,3,6-7,12,14-15H2,1-2H3.
What are the key properties of ethyl 1-[5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoyl]piperidine-3-carboxylate?
ethyl 1-[5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoyl]piperidine-3-carboxylate has a molecular weight of 450.49 g/mol, XLogP of 2.91, 6 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-methoxybenzoyl]piperidine-3-carboxylate is sourced from PubChem (CID 24979863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).