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

C24H24N2O3 — CID 98141403

IUPAC3-[(3aR,4R,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-phenylethyl)benzamide
SMILESC[C@@H]1C=CC[C@H]2C(=O)N(c3cccc(C(=O)NCCc4ccccc4)c3)C(=O)[C@H]12
InChIInChI=1S/C24H24N2O3/c1-16-7-5-12-20-21(16)24(29)26(23(20)28)19-11-6-10-18(15-19)22(27)25-14-13-17-8-3-2-4-9-17/h2-11,15-16,20-21H,12-14H2,1H3,(H,25,27)/t16-,20-,21-/m1/s1
InChIKeyZXHQTJPZUUHPHZ-MAODMQOUSA-N
MW388.47 g/mol
LogP3.36
Rot. Bonds5

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

3-[(3aR,4R,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-phenylethyl)benzamide (PubChem CID 98141403) has the molecular formula C24H24N2O3 and a molecular weight of 388.47 g/mol. Its IUPAC name is 3-[(3aR,4R,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-phenylethyl)benzamide.

Molecular Properties

Compound Name3-[(3aR,4R,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-phenylethyl)benzamide
PubChem CID98141403
Molecular FormulaC24H24N2O3
Molecular Weight388.47 g/mol
Exact Mass388.18
IUPAC Name3-[(3aR,4R,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-phenylethyl)benzamide
SMILESC[C@@H]1C=CC[C@H]2C(=O)N(c3cccc(C(=O)NCCc4ccccc4)c3)C(=O)[C@H]12
InChIInChI=1S/C24H24N2O3/c1-16-7-5-12-20-21(16)24(29)26(23(20)28)19-11-6-10-18(15-19)22(27)25-14-13-17-8-3-2-4-9-17/h2-11,15-16,20-21H,12-14H2,1H3,(H,25,27)/t16-,20-,21-/m1/s1
InChIKeyZXHQTJPZUUHPHZ-MAODMQOUSA-N
XLogP3.36
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 53.36
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'}

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Related Compounds

3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-phenylethyl)benzamide
CID 98093023
(3aS,4R,7aR)-2-(3-acetylphenyl)-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 1291777
3-[(3aR,4R,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 11907673
(3aS,4S,7aR)-2-(3-acetylphenyl)-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 7067076
(3aR,4R,7aS)-2-(3-acetylphenyl)-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11870206
[(2S)-1-oxo-1-phenylpropan-2-yl] 3-[(3aR,4S,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 11898332
[(2S)-1-oxo-1-phenylpropan-2-yl] 3-[(3aS,4S,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 7334481
3-[(4R)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]-N-(2-phenylethyl)benzamide
CID 42347308
[2-(4-methylphenyl)-2-oxoethyl] 3-[(3aS,4R,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 11894288
[2-(4-chlorophenyl)-2-oxoethyl] 3-[(3aS,4R,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 1216957
(3aS,4R,7aR)-2-[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 129424531
[2-(4-methoxyphenyl)-2-oxoethyl] 3-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoate
CID 2924966

Frequently Asked Questions

What is the IUPAC name of 3-[(3aR,4R,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-phenylethyl)benzamide?
The IUPAC name of 3-[(3aR,4R,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-phenylethyl)benzamide (CID 98141403) is 3-[(3aR,4R,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-phenylethyl)benzamide.
What is the SMILES notation for 3-[(3aR,4R,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-phenylethyl)benzamide?
The canonical SMILES for 3-[(3aR,4R,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-phenylethyl)benzamide is C[C@@H]1C=CC[C@H]2C(=O)N(c3cccc(C(=O)NCCc4ccccc4)c3)C(=O)[C@H]12.
What is the InChIKey of 3-[(3aR,4R,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-phenylethyl)benzamide?
The InChIKey is ZXHQTJPZUUHPHZ-MAODMQOUSA-N. The full InChI is InChI=1S/C24H24N2O3/c1-16-7-5-12-20-21(16)24(29)26(23(20)28)19-11-6-10-18(15-19)22(27)25-14-13-17-8-3-2-4-9-17/h2-11,15-16,20-21H,12-14H2,1H3,(H,25,27)/t16-,20-,21-/m1/s1.
What are the key properties of 3-[(3aR,4R,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-phenylethyl)benzamide?
3-[(3aR,4R,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-phenylethyl)benzamide has a molecular weight of 388.47 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aR,4R,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-phenylethyl)benzamide is sourced from PubChem (CID 98141403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).