2-[(3aS,5S,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(5-chloro-2-methylphenyl)benzamide

C23H23ClN2O3 — CID 11947239

IUPAC2-[(3aS,5S,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(5-chloro-2-methylphenyl)benzamide
SMILESCc1ccc(Cl)cc1NC(=O)c1ccccc1N1C(=O)[C@H]2CC[C@H](C)C[C@@H]2C1=O
InChIInChI=1S/C23H23ClN2O3/c1-13-7-10-16-18(11-13)23(29)26(22(16)28)20-6-4-3-5-17(20)21(27)25-19-12-15(24)9-8-14(19)2/h3-6,8-9,12-13,16,18H,7,10-11H2,1-2H3,(H,25,27)/t13-,16-,18-/m0/s1
InChIKeyFWBRIGFKXOWWDM-OWQGQXMQSA-N
MW410.90 g/mol
LogP4.83
Rot. Bonds3

About 2-[(3aS,5S,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(5-chloro-2-methylphenyl)benzamide

2-[(3aS,5S,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(5-chloro-2-methylphenyl)benzamide (PubChem CID 11947239) has the molecular formula C23H23ClN2O3 and a molecular weight of 410.90 g/mol. Its IUPAC name is 2-[(3aS,5S,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(5-chloro-2-methylphenyl)benzamide.

Molecular Properties

Compound Name2-[(3aS,5S,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(5-chloro-2-methylphenyl)benzamide
PubChem CID11947239
Molecular FormulaC23H23ClN2O3
Molecular Weight410.90 g/mol
Exact Mass410.14
IUPAC Name2-[(3aS,5S,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(5-chloro-2-methylphenyl)benzamide
SMILESCc1ccc(Cl)cc1NC(=O)c1ccccc1N1C(=O)[C@H]2CC[C@H](C)C[C@@H]2C1=O
InChIInChI=1S/C23H23ClN2O3/c1-13-7-10-16-18(11-13)23(29)26(22(16)28)20-6-4-3-5-17(20)21(27)25-19-12-15(24)9-8-14(19)2/h3-6,8-9,12-13,16,18H,7,10-11H2,1-2H3,(H,25,27)/t13-,16-,18-/m0/s1
InChIKeyFWBRIGFKXOWWDM-OWQGQXMQSA-N
XLogP4.83
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.90
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(3aS,5S,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(5-chloro-2-methylphenyl)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

N-(5-chloro-2-methylphenyl)-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide
CID 124645767
N-(5-chloro-2-methylphenyl)-2-[(1S,2R,6S,7S)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide
CID 11947196
(3aS,5R,7aS)-2-(2,5-dichlorophenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 124713079
(4-bromophenyl) 2-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate
CID 2925339
3-[(3aS,5S,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3-chloro-2-methylphenyl)benzamide
CID 11947227
4-[(3aS,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3-chloro-2-methylphenyl)benzamide
CID 11947224
2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(5-chloro-2-methylphenyl)acetamide
CID 2708221
(3aS,5R,7aS)-2-(5-fluoro-2-methylphenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 11890740
N-(5-chloro-2-methylphenyl)-2-phenylbenzamide
CID 976295
4-[(3aS,5S,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2,3-dimethylphenyl)benzamide
CID 11947274
[4-chloro-2-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] furan-2-carboxylate
CID 2939288
(3aR,5R,7aS)-2-(3,5-dichlorophenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7218107

Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,5S,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(5-chloro-2-methylphenyl)benzamide?
The IUPAC name of 2-[(3aS,5S,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(5-chloro-2-methylphenyl)benzamide (CID 11947239) is 2-[(3aS,5S,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(5-chloro-2-methylphenyl)benzamide.
What is the SMILES notation for 2-[(3aS,5S,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(5-chloro-2-methylphenyl)benzamide?
The canonical SMILES for 2-[(3aS,5S,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(5-chloro-2-methylphenyl)benzamide is Cc1ccc(Cl)cc1NC(=O)c1ccccc1N1C(=O)[C@H]2CC[C@H](C)C[C@@H]2C1=O.
What is the InChIKey of 2-[(3aS,5S,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(5-chloro-2-methylphenyl)benzamide?
The InChIKey is FWBRIGFKXOWWDM-OWQGQXMQSA-N. The full InChI is InChI=1S/C23H23ClN2O3/c1-13-7-10-16-18(11-13)23(29)26(22(16)28)20-6-4-3-5-17(20)21(27)25-19-12-15(24)9-8-14(19)2/h3-6,8-9,12-13,16,18H,7,10-11H2,1-2H3,(H,25,27)/t13-,16-,18-/m0/s1.
What are the key properties of 2-[(3aS,5S,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(5-chloro-2-methylphenyl)benzamide?
2-[(3aS,5S,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(5-chloro-2-methylphenyl)benzamide has a molecular weight of 410.90 g/mol, XLogP of 4.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,5S,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(5-chloro-2-methylphenyl)benzamide is sourced from PubChem (CID 11947239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).