3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-piperidin-1-ylbenzamide

C20H23N3O3 — CID 2928120

IUPAC3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-piperidin-1-ylbenzamide
SMILESNC(=O)c1ccc(N2CCCCC2)c(N2C(=O)C3CC=CCC3C2=O)c1
InChIInChI=1S/C20H23N3O3/c21-18(24)13-8-9-16(22-10-4-1-5-11-22)17(12-13)23-19(25)14-6-2-3-7-15(14)20(23)26/h2-3,8-9,12,14-15H,1,4-7,10-11H2,(H2,21,24)
InChIKeyTZKPJHBKQZQBFF-UHFFFAOYSA-N
MW353.42 g/mol
LogP2.23
Rot. Bonds3

About 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-piperidin-1-ylbenzamide

3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-piperidin-1-ylbenzamide (PubChem CID 2928120) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-piperidin-1-ylbenzamide.

Molecular Properties

Compound Name3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-piperidin-1-ylbenzamide
PubChem CID2928120
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Name3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-piperidin-1-ylbenzamide
SMILESNC(=O)c1ccc(N2CCCCC2)c(N2C(=O)C3CC=CCC3C2=O)c1
InChIInChI=1S/C20H23N3O3/c21-18(24)13-8-9-16(22-10-4-1-5-11-22)17(12-13)23-19(25)14-6-2-3-7-15(14)20(23)26/h2-3,8-9,12,14-15H,1,4-7,10-11H2,(H2,21,24)
InChIKeyTZKPJHBKQZQBFF-UHFFFAOYSA-N
XLogP2.23
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-piperidin-1-ylbenzamide?
The IUPAC name of 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-piperidin-1-ylbenzamide (CID 2928120) is 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-piperidin-1-ylbenzamide.
What is the SMILES notation for 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-piperidin-1-ylbenzamide?
The canonical SMILES for 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-piperidin-1-ylbenzamide is NC(=O)c1ccc(N2CCCCC2)c(N2C(=O)C3CC=CCC3C2=O)c1.
What is the InChIKey of 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-piperidin-1-ylbenzamide?
The InChIKey is TZKPJHBKQZQBFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3/c21-18(24)13-8-9-16(22-10-4-1-5-11-22)17(12-13)23-19(25)14-6-2-3-7-15(14)20(23)26/h2-3,8-9,12,14-15H,1,4-7,10-11H2,(H2,21,24).
What are the key properties of 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-piperidin-1-ylbenzamide?
3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-piperidin-1-ylbenzamide has a molecular weight of 353.42 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-piperidin-1-ylbenzamide is sourced from PubChem (CID 2928120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).