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

C22H22N2O3 — CID 8817539

IUPAC4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-naphthalen-2-ylbutanamide
SMILESO=C(CCCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)Nc1ccc2ccccc2c1
InChIInChI=1S/C22H22N2O3/c25-20(23-17-12-11-15-6-1-2-7-16(15)14-17)10-5-13-24-21(26)18-8-3-4-9-19(18)22(24)27/h1-4,6-7,11-12,14,18-19H,5,8-10,13H2,(H,23,25)/t18-,19+
InChIKeyRWOUGPAREDLZRS-KDURUIRLSA-N
MW362.43 g/mol
LogP3.51
Rot. Bonds5

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

4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-naphthalen-2-ylbutanamide (PubChem CID 8817539) has the molecular formula C22H22N2O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is 4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-naphthalen-2-ylbutanamide.

Molecular Properties

Compound Name4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-naphthalen-2-ylbutanamide
PubChem CID8817539
Molecular FormulaC22H22N2O3
Molecular Weight362.43 g/mol
Exact Mass362.16
IUPAC Name4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-naphthalen-2-ylbutanamide
SMILESO=C(CCCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)Nc1ccc2ccccc2c1
InChIInChI=1S/C22H22N2O3/c25-20(23-17-12-11-15-6-1-2-7-16(15)14-17)10-5-13-24-21(26)18-8-3-4-9-19(18)22(24)27/h1-4,6-7,11-12,14,18-19H,5,8-10,13H2,(H,23,25)/t18-,19+
InChIKeyRWOUGPAREDLZRS-KDURUIRLSA-N
XLogP3.51
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-naphthalen-2-ylbutanamide 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

4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3,4-dimethylphenyl)butanamide
CID 8835335
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-(4-phenylmethoxyphenyl)butanamide
CID 8835272
4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3,5-dimethylphenyl)butanamide
CID 8817000
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-(2-acetamidophenyl)butanamide
CID 8817479
3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-quinolin-3-ylpropanamide
CID 31030904
3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-phenylphenyl)propanamide
CID 7926043
2-[4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butanoylamino]benzamide
CID 8817453
N-(3-chlorophenyl)-3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide
CID 6463205
3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-fluorophenyl)propanamide
CID 7900172
3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-phenyldiazenylphenyl)propanamide
CID 7927098

Frequently Asked Questions

What is the IUPAC name of 4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-naphthalen-2-ylbutanamide?
The IUPAC name of 4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-naphthalen-2-ylbutanamide (CID 8817539) is 4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-naphthalen-2-ylbutanamide.
What is the SMILES notation for 4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-naphthalen-2-ylbutanamide?
The canonical SMILES for 4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-naphthalen-2-ylbutanamide is O=C(CCCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)Nc1ccc2ccccc2c1.
What is the InChIKey of 4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-naphthalen-2-ylbutanamide?
The InChIKey is RWOUGPAREDLZRS-KDURUIRLSA-N. The full InChI is InChI=1S/C22H22N2O3/c25-20(23-17-12-11-15-6-1-2-7-16(15)14-17)10-5-13-24-21(26)18-8-3-4-9-19(18)22(24)27/h1-4,6-7,11-12,14,18-19H,5,8-10,13H2,(H,23,25)/t18-,19+.
What are the key properties of 4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-naphthalen-2-ylbutanamide?
4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-naphthalen-2-ylbutanamide has a molecular weight of 362.43 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-naphthalen-2-ylbutanamide is sourced from PubChem (CID 8817539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).