4-[(3aS,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2,6-diethylphenyl)benzamide

C26H30N2O3 — CID 11947244

IUPAC4-[(3aS,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2,6-diethylphenyl)benzamide
SMILESCCc1cccc(CC)c1NC(=O)c1ccc(N2C(=O)[C@H]3C[C@H](C)CC[C@H]3C2=O)cc1
InChIInChI=1S/C26H30N2O3/c1-4-17-7-6-8-18(5-2)23(17)27-24(29)19-10-12-20(13-11-19)28-25(30)21-14-9-16(3)15-22(21)26(28)31/h6-8,10-13,16,21-22H,4-5,9,14-15H2,1-3H3,(H,27,29)/t16-,21-,22+/m1/s1
InChIKeyWDLOJUGAKCVEFD-HVETUWLQSA-N
MW418.54 g/mol
LogP4.99
Rot. Bonds5

About 4-[(3aS,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2,6-diethylphenyl)benzamide

4-[(3aS,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2,6-diethylphenyl)benzamide (PubChem CID 11947244) has the molecular formula C26H30N2O3 and a molecular weight of 418.54 g/mol. Its IUPAC name is 4-[(3aS,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2,6-diethylphenyl)benzamide.

Molecular Properties

Compound Name4-[(3aS,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2,6-diethylphenyl)benzamide
PubChem CID11947244
Molecular FormulaC26H30N2O3
Molecular Weight418.54 g/mol
Exact Mass418.23
IUPAC Name4-[(3aS,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2,6-diethylphenyl)benzamide
SMILESCCc1cccc(CC)c1NC(=O)c1ccc(N2C(=O)[C@H]3C[C@H](C)CC[C@H]3C2=O)cc1
InChIInChI=1S/C26H30N2O3/c1-4-17-7-6-8-18(5-2)23(17)27-24(29)19-10-12-20(13-11-19)28-25(30)21-14-9-16(3)15-22(21)26(28)31/h6-8,10-13,16,21-22H,4-5,9,14-15H2,1-3H3,(H,27,29)/t16-,21-,22+/m1/s1
InChIKeyWDLOJUGAKCVEFD-HVETUWLQSA-N
XLogP4.99
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2,6-diethylphenyl)-4-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide
CID 11947116
N-(2,6-diethylphenyl)-4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide
CID 21176041
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-[(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
4-[(3aR,5R,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-benzylbenzamide
CID 7405591
N-[3-[(3aS,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl]-4-methylbenzamide
CID 11902574
4-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2-ethylphenyl)benzamide
CID 51580623
4-[(3aR,5R,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 7438754
ethyl 4-[(3aS,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 2176334
2-(4-hydroxyphenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 3132078
(2,6-dimethylphenyl) 4-[(3aS,5S,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 11917702
(2,6-dimethylphenyl) 4-[(3aR,5S,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 7856957

Frequently Asked Questions

What is the IUPAC name of 4-[(3aS,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2,6-diethylphenyl)benzamide?
The IUPAC name of 4-[(3aS,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2,6-diethylphenyl)benzamide (CID 11947244) is 4-[(3aS,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2,6-diethylphenyl)benzamide.
What is the SMILES notation for 4-[(3aS,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2,6-diethylphenyl)benzamide?
The canonical SMILES for 4-[(3aS,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2,6-diethylphenyl)benzamide is CCc1cccc(CC)c1NC(=O)c1ccc(N2C(=O)[C@H]3C[C@H](C)CC[C@H]3C2=O)cc1.
What is the InChIKey of 4-[(3aS,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2,6-diethylphenyl)benzamide?
The InChIKey is WDLOJUGAKCVEFD-HVETUWLQSA-N. The full InChI is InChI=1S/C26H30N2O3/c1-4-17-7-6-8-18(5-2)23(17)27-24(29)19-10-12-20(13-11-19)28-25(30)21-14-9-16(3)15-22(21)26(28)31/h6-8,10-13,16,21-22H,4-5,9,14-15H2,1-3H3,(H,27,29)/t16-,21-,22+/m1/s1.
What are the key properties of 4-[(3aS,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2,6-diethylphenyl)benzamide?
4-[(3aS,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2,6-diethylphenyl)benzamide has a molecular weight of 418.54 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aS,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2,6-diethylphenyl)benzamide is sourced from PubChem (CID 11947244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).