3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]propanamide

C23H30N2O5 — CID 46474802

IUPAC3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]propanamide
SMILESO=C(CCN1C(=O)C2CCCCC2C1=O)NCc1ccc(OCC2CCCO2)cc1
InChIInChI=1S/C23H30N2O5/c26-21(11-12-25-22(27)19-5-1-2-6-20(19)23(25)28)24-14-16-7-9-17(10-8-16)30-15-18-4-3-13-29-18/h7-10,18-20H,1-6,11-15H2,(H,24,26)
InChIKeyVOIVLFPHBOUEAI-UHFFFAOYSA-N
MW414.50 g/mol
LogP2.43
Rot. Bonds8

About 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]propanamide

3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]propanamide (PubChem CID 46474802) has the molecular formula C23H30N2O5 and a molecular weight of 414.50 g/mol. Its IUPAC name is 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]propanamide.

Molecular Properties

Compound Name3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]propanamide
PubChem CID46474802
Molecular FormulaC23H30N2O5
Molecular Weight414.50 g/mol
Exact Mass414.22
IUPAC Name3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]propanamide
SMILESO=C(CCN1C(=O)C2CCCCC2C1=O)NCc1ccc(OCC2CCCO2)cc1
InChIInChI=1S/C23H30N2O5/c26-21(11-12-25-22(27)19-5-1-2-6-20(19)23(25)28)24-14-16-7-9-17(10-8-16)30-15-18-4-3-13-29-18/h7-10,18-20H,1-6,11-15H2,(H,24,26)
InChIKeyVOIVLFPHBOUEAI-UHFFFAOYSA-N
XLogP2.43
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]propanamide 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

3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 8713475
N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]-2-phenoxyacetamide
CID 42961546
3-(3-chloro-4-methylphenyl)-N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]propanamide
CID 46470652
2-(2-chlorophenyl)-N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]acetamide
CID 42961556
3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(4-pyrrolidin-1-ylphenyl)methyl]propanamide
CID 46461564
2-[methyl(propan-2-yl)amino]-N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]acetamide
CID 75462382
N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]cyclopentanamine
CID 54798939
2-(3-fluorophenyl)-N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]acetamide
CID 42961557
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate
CID 7445473
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate
CID 7444728
3,5-dimethyl-N-[2-oxo-2-[[4-(oxolan-2-ylmethoxy)phenyl]methylamino]ethyl]benzamide
CID 46469090
2-oxo-N-[[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]methyl]-1H-pyridine-3-carboxamide
CID 51949056

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]propanamide?
The IUPAC name of 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]propanamide (CID 46474802) is 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]propanamide.
What is the SMILES notation for 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]propanamide?
The canonical SMILES for 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]propanamide is O=C(CCN1C(=O)C2CCCCC2C1=O)NCc1ccc(OCC2CCCO2)cc1.
What is the InChIKey of 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]propanamide?
The InChIKey is VOIVLFPHBOUEAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O5/c26-21(11-12-25-22(27)19-5-1-2-6-20(19)23(25)28)24-14-16-7-9-17(10-8-16)30-15-18-4-3-13-29-18/h7-10,18-20H,1-6,11-15H2,(H,24,26).
What are the key properties of 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]propanamide?
3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]propanamide has a molecular weight of 414.50 g/mol, XLogP of 2.43, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]propanamide is sourced from PubChem (CID 46474802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).