4-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-phenylmethoxyphenyl)butanamide

C25H26N2O4 — CID 8835272

IUPAC4-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-phenylmethoxyphenyl)butanamide
SMILESO=C(CCCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)Nc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C25H26N2O4/c28-23(11-6-16-27-24(29)21-9-4-5-10-22(21)25(27)30)26-19-12-14-20(15-13-19)31-17-18-7-2-1-3-8-18/h1-5,7-8,12-15,21-22H,6,9-11,16-17H2,(H,26,28)/t21-,22+
InChIKeyFHYAUOBWHFJZQZ-SZPZYZBQSA-N
MW418.49 g/mol
LogP3.94
Rot. Bonds8

About 4-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-phenylmethoxyphenyl)butanamide

4-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-phenylmethoxyphenyl)butanamide (PubChem CID 8835272) has the molecular formula C25H26N2O4 and a molecular weight of 418.49 g/mol. Its IUPAC name is 4-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-phenylmethoxyphenyl)butanamide.

Molecular Properties

Compound Name4-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-phenylmethoxyphenyl)butanamide
PubChem CID8835272
Molecular FormulaC25H26N2O4
Molecular Weight418.49 g/mol
Exact Mass418.19
IUPAC Name4-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-phenylmethoxyphenyl)butanamide
SMILESO=C(CCCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)Nc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C25H26N2O4/c28-23(11-6-16-27-24(29)21-9-4-5-10-22(21)25(27)30)26-19-12-14-20(15-13-19)31-17-18-7-2-1-3-8-18/h1-5,7-8,12-15,21-22H,6,9-11,16-17H2,(H,26,28)/t21-,22+
InChIKeyFHYAUOBWHFJZQZ-SZPZYZBQSA-N
XLogP3.94
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 53.94
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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Related Compounds

4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-naphthalen-2-ylbutanamide
CID 8817539
2-[(1R,5S)-2,4-dioxo-3-azabicyclo[3.2.0]heptan-3-yl]-N-(4-phenylmethoxyphenyl)acetamide
CID 166251748
3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-phenylphenyl)propanamide
CID 7926043
[4-oxo-4-(4-phenylmethoxyanilino)butyl]azanium
CID 42149432
4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(3-methoxyphenyl)butanamide
CID 6462021
4-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-phenylethyl)butanamide
CID 8835222
4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3,5-dimethoxyphenyl)butanamide
CID 8835295
4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3,4-dimethylphenyl)butanamide
CID 8835335
3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-phenyldiazenylphenyl)propanamide
CID 7927098
2-[4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butanoylamino]benzamide
CID 8817453
4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-acetamidophenyl)butanamide
CID 8817479
3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(4-bromophenoxy)phenyl]propanamide
CID 51512137

Frequently Asked Questions

What is the IUPAC name of 4-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-phenylmethoxyphenyl)butanamide?
The IUPAC name of 4-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-phenylmethoxyphenyl)butanamide (CID 8835272) is 4-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-phenylmethoxyphenyl)butanamide.
What is the SMILES notation for 4-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-phenylmethoxyphenyl)butanamide?
The canonical SMILES for 4-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-phenylmethoxyphenyl)butanamide is O=C(CCCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)Nc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 4-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-phenylmethoxyphenyl)butanamide?
The InChIKey is FHYAUOBWHFJZQZ-SZPZYZBQSA-N. The full InChI is InChI=1S/C25H26N2O4/c28-23(11-6-16-27-24(29)21-9-4-5-10-22(21)25(27)30)26-19-12-14-20(15-13-19)31-17-18-7-2-1-3-8-18/h1-5,7-8,12-15,21-22H,6,9-11,16-17H2,(H,26,28)/t21-,22+.
What are the key properties of 4-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-phenylmethoxyphenyl)butanamide?
4-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-phenylmethoxyphenyl)butanamide has a molecular weight of 418.49 g/mol, XLogP of 3.94, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-phenylmethoxyphenyl)butanamide is sourced from PubChem (CID 8835272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).