3-[(3aR,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1R)-1-phenylethyl]benzamide

C24H24N2O3 — CID 98168426

IUPAC3-[(3aR,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1R)-1-phenylethyl]benzamide
SMILESCC1=CC[C@H]2C(=O)N(c3cccc(C(=O)N[C@H](C)c4ccccc4)c3)C(=O)[C@@H]2C1
InChIInChI=1S/C24H24N2O3/c1-15-11-12-20-21(13-15)24(29)26(23(20)28)19-10-6-9-18(14-19)22(27)25-16(2)17-7-4-3-5-8-17/h3-11,14,16,20-21H,12-13H2,1-2H3,(H,25,27)/t16-,20-,21-/m1/s1
InChIKeySZXLBEAQLHMGMU-MAODMQOUSA-N
MW388.47 g/mol
LogP4.02
Rot. Bonds4

About 3-[(3aR,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1R)-1-phenylethyl]benzamide

3-[(3aR,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1R)-1-phenylethyl]benzamide (PubChem CID 98168426) has the molecular formula C24H24N2O3 and a molecular weight of 388.47 g/mol. Its IUPAC name is 3-[(3aR,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1R)-1-phenylethyl]benzamide.

Molecular Properties

Compound Name3-[(3aR,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1R)-1-phenylethyl]benzamide
PubChem CID98168426
Molecular FormulaC24H24N2O3
Molecular Weight388.47 g/mol
Exact Mass388.18
IUPAC Name3-[(3aR,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1R)-1-phenylethyl]benzamide
SMILESCC1=CC[C@H]2C(=O)N(c3cccc(C(=O)N[C@H](C)c4ccccc4)c3)C(=O)[C@@H]2C1
InChIInChI=1S/C24H24N2O3/c1-15-11-12-20-21(13-15)24(29)26(23(20)28)19-10-6-9-18(14-19)22(27)25-16(2)17-7-4-3-5-8-17/h3-11,14,16,20-21H,12-13H2,1-2H3,(H,25,27)/t16-,20-,21-/m1/s1
InChIKeySZXLBEAQLHMGMU-MAODMQOUSA-N
XLogP4.02
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 54.02
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 3-[(3aR,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1R)-1-phenylethyl]benzamide 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)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-chlorophenyl)benzamide
CID 1345359
(3aS,7aR)-5-methyl-2-(3-phenacyloxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 1323187
[3-[(3aR,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] acetate
CID 98099244
4-[(3aR,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,6-dimethylphenyl)benzamide
CID 1217357
[3-[(3aR,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] 2-methylbenzoate
CID 1217779
N-[(1S)-1-phenylethyl]-3-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide
CID 26833741
5-[(3aS,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chlorobenzoic acid
CID 896659
(3aS,7aS)-2-(4-acetylphenyl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 692901
3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methylphenyl)benzamide
CID 1217053
N-[(1R)-1-phenylethyl]naphthalene-2-carboxamide
CID 814202
3-[(3aS,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 6952927
3-[(2,2-diphenylacetyl)amino]-N-(1-phenylethyl)benzamide
CID 43877741

Frequently Asked Questions

What is the IUPAC name of 3-[(3aR,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1R)-1-phenylethyl]benzamide?
The IUPAC name of 3-[(3aR,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1R)-1-phenylethyl]benzamide (CID 98168426) is 3-[(3aR,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1R)-1-phenylethyl]benzamide.
What is the SMILES notation for 3-[(3aR,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1R)-1-phenylethyl]benzamide?
The canonical SMILES for 3-[(3aR,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1R)-1-phenylethyl]benzamide is CC1=CC[C@H]2C(=O)N(c3cccc(C(=O)N[C@H](C)c4ccccc4)c3)C(=O)[C@@H]2C1.
What is the InChIKey of 3-[(3aR,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1R)-1-phenylethyl]benzamide?
The InChIKey is SZXLBEAQLHMGMU-MAODMQOUSA-N. The full InChI is InChI=1S/C24H24N2O3/c1-15-11-12-20-21(13-15)24(29)26(23(20)28)19-10-6-9-18(14-19)22(27)25-16(2)17-7-4-3-5-8-17/h3-11,14,16,20-21H,12-13H2,1-2H3,(H,25,27)/t16-,20-,21-/m1/s1.
What are the key properties of 3-[(3aR,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1R)-1-phenylethyl]benzamide?
3-[(3aR,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1R)-1-phenylethyl]benzamide has a molecular weight of 388.47 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aR,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1R)-1-phenylethyl]benzamide is sourced from PubChem (CID 98168426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).