2-(3-methylbutyl)-1,3-dioxo-N-(pyridin-2-ylmethyl)isoindole-5-carboxamide

C20H21N3O3 — CID 17484460

IUPAC2-(3-methylbutyl)-1,3-dioxo-N-(pyridin-2-ylmethyl)isoindole-5-carboxamide
SMILESCC(C)CCN1C(=O)c2ccc(C(=O)NCc3ccccn3)cc2C1=O
InChIInChI=1S/C20H21N3O3/c1-13(2)8-10-23-19(25)16-7-6-14(11-17(16)20(23)26)18(24)22-12-15-5-3-4-9-21-15/h3-7,9,11,13H,8,10,12H2,1-2H3,(H,22,24)
InChIKeyVOPSWEBLSPHEPH-UHFFFAOYSA-N
MW351.41 g/mol
LogP2.65
Rot. Bonds6

About 2-(3-methylbutyl)-1,3-dioxo-N-(pyridin-2-ylmethyl)isoindole-5-carboxamide

2-(3-methylbutyl)-1,3-dioxo-N-(pyridin-2-ylmethyl)isoindole-5-carboxamide (PubChem CID 17484460) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is 2-(3-methylbutyl)-1,3-dioxo-N-(pyridin-2-ylmethyl)isoindole-5-carboxamide.

Molecular Properties

Compound Name2-(3-methylbutyl)-1,3-dioxo-N-(pyridin-2-ylmethyl)isoindole-5-carboxamide
PubChem CID17484460
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Name2-(3-methylbutyl)-1,3-dioxo-N-(pyridin-2-ylmethyl)isoindole-5-carboxamide
SMILESCC(C)CCN1C(=O)c2ccc(C(=O)NCc3ccccn3)cc2C1=O
InChIInChI=1S/C20H21N3O3/c1-13(2)8-10-23-19(25)16-7-6-14(11-17(16)20(23)26)18(24)22-12-15-5-3-4-9-21-15/h3-7,9,11,13H,8,10,12H2,1-2H3,(H,22,24)
InChIKeyVOPSWEBLSPHEPH-UHFFFAOYSA-N
XLogP2.65
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(3-methylbutyl)-1,3-dioxo-N-(pyridin-2-ylmethyl)isoindole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutyl)-1,3-dioxo-N-(pyridin-2-ylmethyl)isoindole-5-carboxamide?
The IUPAC name of 2-(3-methylbutyl)-1,3-dioxo-N-(pyridin-2-ylmethyl)isoindole-5-carboxamide (CID 17484460) is 2-(3-methylbutyl)-1,3-dioxo-N-(pyridin-2-ylmethyl)isoindole-5-carboxamide.
What is the SMILES notation for 2-(3-methylbutyl)-1,3-dioxo-N-(pyridin-2-ylmethyl)isoindole-5-carboxamide?
The canonical SMILES for 2-(3-methylbutyl)-1,3-dioxo-N-(pyridin-2-ylmethyl)isoindole-5-carboxamide is CC(C)CCN1C(=O)c2ccc(C(=O)NCc3ccccn3)cc2C1=O.
What is the InChIKey of 2-(3-methylbutyl)-1,3-dioxo-N-(pyridin-2-ylmethyl)isoindole-5-carboxamide?
The InChIKey is VOPSWEBLSPHEPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-13(2)8-10-23-19(25)16-7-6-14(11-17(16)20(23)26)18(24)22-12-15-5-3-4-9-21-15/h3-7,9,11,13H,8,10,12H2,1-2H3,(H,22,24).
What are the key properties of 2-(3-methylbutyl)-1,3-dioxo-N-(pyridin-2-ylmethyl)isoindole-5-carboxamide?
2-(3-methylbutyl)-1,3-dioxo-N-(pyridin-2-ylmethyl)isoindole-5-carboxamide has a molecular weight of 351.41 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutyl)-1,3-dioxo-N-(pyridin-2-ylmethyl)isoindole-5-carboxamide is sourced from PubChem (CID 17484460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).