N-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxamide

C22H20N2O6 — CID 1262389

IUPACN-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1ccc2c(c1)C(=O)N(C[C@@H]1CCCO1)C2=O
InChIInChI=1S/C22H20N2O6/c25-20(23-10-13-3-6-18-19(8-13)30-12-29-18)14-4-5-16-17(9-14)22(27)24(21(16)26)11-15-2-1-7-28-15/h3-6,8-9,15H,1-2,7,10-12H2,(H,23,25)/t15-/m0/s1
InChIKeyJRHWPVIAZQXUGC-HNNXBMFYSA-N
MW408.41 g/mol
LogP2.12
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxamide (PubChem CID 1262389) has the molecular formula C22H20N2O6 and a molecular weight of 408.41 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxamide
PubChem CID1262389
Molecular FormulaC22H20N2O6
Molecular Weight408.41 g/mol
Exact Mass408.13
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1ccc2c(c1)C(=O)N(C[C@@H]1CCCO1)C2=O
InChIInChI=1S/C22H20N2O6/c25-20(23-10-13-3-6-18-19(8-13)30-12-29-18)14-4-5-16-17(9-14)22(27)24(21(16)26)11-15-2-1-7-28-15/h3-6,8-9,15H,1-2,7,10-12H2,(H,23,25)/t15-/m0/s1
InChIKeyJRHWPVIAZQXUGC-HNNXBMFYSA-N
XLogP2.12
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]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

Related Compounds

N-[(2-methylphenyl)methyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 46653554
N-[(3-bromo-5-fluorophenyl)methyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 55907000
N-[(2-fluorophenyl)methyl]-1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxamide
CID 26241420
N-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 55548638
N-(cyclobutylmethyl)-1,3-dioxo-2-[[(2R)-oxolan-2-yl]methyl]isoindole-5-carboxamide
CID 38656070
N-[2-(methylamino)ethyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 119501013
N-[2-(methylamino)ethyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide;hydrochloride
CID 119501012
N-(2-amino-2-methylpropyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 119626953
N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 17362324
N-(3,3-dimethylbutyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 55656269
1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxylic acid
CID 789609
N-(1,3-benzodioxol-5-ylmethyl)-4-(oxolan-2-ylmethylsulfamoyl)benzamide
CID 2946621

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxamide (CID 1262389) is N-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxamide is O=C(NCc1ccc2c(c1)OCO2)c1ccc2c(c1)C(=O)N(C[C@@H]1CCCO1)C2=O.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxamide?
The InChIKey is JRHWPVIAZQXUGC-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H20N2O6/c25-20(23-10-13-3-6-18-19(8-13)30-12-29-18)14-4-5-16-17(9-14)22(27)24(21(16)26)11-15-2-1-7-28-15/h3-6,8-9,15H,1-2,7,10-12H2,(H,23,25)/t15-/m0/s1.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxamide has a molecular weight of 408.41 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxamide is sourced from PubChem (CID 1262389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).