1-[2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxoisoindol-4-yl]-N-(2,2-diphenylethyl)piperidine-4-carboxamide

C36H33N3O5 — CID 45209347

IUPAC1-[2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxoisoindol-4-yl]-N-(2,2-diphenylethyl)piperidine-4-carboxamide
SMILESO=C(NCC(c1ccccc1)c1ccccc1)C1CCN(c2cccc3c2C(=O)N(Cc2ccc4c(c2)OCO4)C3=O)CC1
InChIInChI=1S/C36H33N3O5/c40-34(37-21-29(25-8-3-1-4-9-25)26-10-5-2-6-11-26)27-16-18-38(19-17-27)30-13-7-12-28-33(30)36(42)39(35(28)41)22-24-14-15-31-32(20-24)44-23-43-31/h1-15,20,27,29H,16-19,21-23H2,(H,37,40)
InChIKeyJRRKZWISYGVAPX-UHFFFAOYSA-N
MW587.68 g/mol
LogP5.38
Rot. Bonds8

About 1-[2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxoisoindol-4-yl]-N-(2,2-diphenylethyl)piperidine-4-carboxamide

1-[2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxoisoindol-4-yl]-N-(2,2-diphenylethyl)piperidine-4-carboxamide (PubChem CID 45209347) has the molecular formula C36H33N3O5 and a molecular weight of 587.68 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxoisoindol-4-yl]-N-(2,2-diphenylethyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxoisoindol-4-yl]-N-(2,2-diphenylethyl)piperidine-4-carboxamide
PubChem CID45209347
Molecular FormulaC36H33N3O5
Molecular Weight587.68 g/mol
Exact Mass587.24
IUPAC Name1-[2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxoisoindol-4-yl]-N-(2,2-diphenylethyl)piperidine-4-carboxamide
SMILESO=C(NCC(c1ccccc1)c1ccccc1)C1CCN(c2cccc3c2C(=O)N(Cc2ccc4c(c2)OCO4)C3=O)CC1
InChIInChI=1S/C36H33N3O5/c40-34(37-21-29(25-8-3-1-4-9-25)26-10-5-2-6-11-26)27-16-18-38(19-17-27)30-13-7-12-28-33(30)36(42)39(35(28)41)22-24-14-15-31-32(20-24)44-23-43-31/h1-15,20,27,29H,16-19,21-23H2,(H,37,40)
InChIKeyJRRKZWISYGVAPX-UHFFFAOYSA-N
XLogP5.38
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.68
LogP ≤ 55.38
H-Bond Donors ≤ 51
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 1-[2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxoisoindol-4-yl]-N-(2,2-diphenylethyl)piperidine-4-carboxamide?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxoisoindol-4-yl]-N-(2,2-diphenylethyl)piperidine-4-carboxamide (CID 45209347) is 1-[2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxoisoindol-4-yl]-N-(2,2-diphenylethyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxoisoindol-4-yl]-N-(2,2-diphenylethyl)piperidine-4-carboxamide?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxoisoindol-4-yl]-N-(2,2-diphenylethyl)piperidine-4-carboxamide is O=C(NCC(c1ccccc1)c1ccccc1)C1CCN(c2cccc3c2C(=O)N(Cc2ccc4c(c2)OCO4)C3=O)CC1.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxoisoindol-4-yl]-N-(2,2-diphenylethyl)piperidine-4-carboxamide?
The InChIKey is JRRKZWISYGVAPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33N3O5/c40-34(37-21-29(25-8-3-1-4-9-25)26-10-5-2-6-11-26)27-16-18-38(19-17-27)30-13-7-12-28-33(30)36(42)39(35(28)41)22-24-14-15-31-32(20-24)44-23-43-31/h1-15,20,27,29H,16-19,21-23H2,(H,37,40).
What are the key properties of 1-[2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxoisoindol-4-yl]-N-(2,2-diphenylethyl)piperidine-4-carboxamide?
1-[2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxoisoindol-4-yl]-N-(2,2-diphenylethyl)piperidine-4-carboxamide has a molecular weight of 587.68 g/mol, XLogP of 5.38, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxoisoindol-4-yl]-N-(2,2-diphenylethyl)piperidine-4-carboxamide is sourced from PubChem (CID 45209347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).